trunk/COonPt/firstTryBibliography.bib

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@string{acp = {Adv. Chem. Phys.}}

@string{bj = {Biophys. J.}}

@string{ccp5 = {CCP5 Information Quarterly}}

@string{cp = {Chem. Phys.}}

@string{cpl = {Chem. Phys. Lett.}}

@string{ea = {Electrochim. Acta}}

@string{jacs = {J. Am. Chem. Soc.}}

@string{jbc = {J. Biol. Chem.}}

@string{jcat = {J. Catalysis}}

@string{jcc = {J. Comp. Chem.}}

@string{jcop = {J. Comp. Phys.}}

@string{jcp = {J. Chem. Phys.}}

@string{jctc = {J. Chem. Theory Comp.}}

@string{jmc = {J. Med. Chem.}}

@string{jml = {J. Mol. Liq.}}

@string{jmm = {J. Mol. Model.}}

@string{jpc = {J. Phys. Chem.}}

@string{jpca = {J. Phys. Chem. A}}

@string{jpcb = {J. Phys. Chem. B}}

@string{jpcc = {J. Phys. Chem. C}}

@string{jpcl = {J. Phys. Chem. Lett.}}

@string{mp = {Mol. Phys.}}

@string{pams = {Proc. Am. Math Soc.}}

@string{pccp = {Phys. Chem. Chem. Phys.}}

@string{pnas = {Proc. Natl. Acad. Sci. USA}}

@string{pr = {Phys. Rev.}}

@string{pra = {Phys. Rev. A}}

@string{prb = {Phys. Rev. B}}

@string{pre = {Phys. Rev. E}}

@string{prl = {Phys. Rev. Lett.}}

@string{rmp = {Rev. Mod. Phys.}}

@string{ss = {Surf. Sci.}}


@article{Deshlahra:2012,
        Author = {P. Deshlahra and J. Conway and E. E. Wolf and W. F. Schneider},
        Date-Added = {2012-12-13 20:31:25 +0000},
        Date-Modified = {2012-12-13 20:32:44 +0000},
        Journal = {Langumuir},
        Keywords = {Dipole Interactions CO Pt},
        Month = {April},
        Pages = {8408},
        Title = {Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111)},
        Volume = {28},
        Year = {2012}}

@article{Mason:2004,
        Author = {S. E. Mason and I. Grinberg and A. M. Rappe},
        Date-Added = {2012-12-13 20:23:19 +0000},
        Date-Modified = {2012-12-13 20:24:28 +0000},
        Journal = {Phys. Rev. B},
        Keywords = {CO},
        Month = {April},
        Pages = {161401},
        Title = {First-principles extrapolation method for accurate CO adsorption energies on metal surfaces},
        Volume = {69},
        Year = {2004}}

@article{Deshlahra:2009,
        Author = {P. Deshlahra and E. E. Wolf and W. F. Schneider},
        Date-Added = {2012-12-13 20:06:26 +0000},
        Date-Modified = {2012-12-13 20:07:35 +0000},
        Journal = {J. Phys. Chem. A},
        Keywords = {DFT CO Electric Fields},
        Month = {February},
        Pages = {4125},
        Title = {A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields},
        Volume = {113},
        Year = {2009},
        Bdsk-File-1 = {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}}

@article{Ertl:1977,
        Author = {G. Ertl and M. Neumann and K.M. Streit},
        Date-Added = {2012-12-13 20:00:24 +0000},
        Date-Modified = {2012-12-13 20:01:14 +0000},
        Journal = {Surface Science},
        Keywords = {CO Pt(111)},
        Month = {January},
        Pages = {393},
        Title = {Chemisorption of CO on the Pt(111) Surface},
        Volume = {64},
        Year = {1977},
        Bdsk-File-1 = {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}}

@article{Hopster:1978,
        Author = {H. Hopster and H. Ibach},
        Date-Added = {2012-12-13 19:51:30 +0000},
        Date-Modified = {2012-12-13 19:53:17 +0000},
        Journal = {Surface Science},
        Keywords = {EELS CO Pt},
        Month = {April},
        Pages = {109},
        Title = {Adsorption of CO on Pt(111) and Pt 6(111) X (111) Studied by High Resolution Electron Energy Loss Spectroscopy and Thermal Desorption Spectroscopy},
        Volume = {77},
        Year = {1978},
        Bdsk-File-1 = {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}}

@article{Pons:1986,
        Author = {C. Korzeniewski and S. Pons and P. P. Schmidt and M. W. Severson},
        Date-Added = {2012-12-13 18:56:39 +0000},
        Date-Modified = {2012-12-13 18:58:47 +0000},
        Journal = {J. Chem. Phys.},
        Keywords = {CO parameters},
        Month = {June},
        Pages = {4153},
        Title = {A theoretical analysis of the vibrational spectrum of carbon monoxide on platinum metal electrodes},
        Volume = {85},
        Year = {1986}}

@article{QuadrupoleCOCalc,
        Author = {A. Rizzo and S. Coriani and A. Halkier and C. H{\"a}ttig},
        Date-Added = {2012-12-13 17:53:33 +0000},
        Date-Modified = {2012-12-13 18:59:05 +0000},
        Journal = {J. Chem. Phys.},
        Keywords = {Quadrupole; Ab initio},
        Month = {May},
        Pages = {3077},
        Title = {Ab initio study of the electric-field-gradient-indeuced birefringence of a polar molecule: CO},
        Volume = {113},
        Year = {2000}}

@article{QuadrupoleCO,
        Author = {N. Chetty and V.~W. Couling},
        Date-Added = {2012-12-12 21:36:59 +0000},
        Date-Modified = {2012-12-12 21:38:48 +0000},
        Journal = {J. Chem. Phys.},
        Keywords = {CO; Quadrupole},
        Month = {April},
        Pages = {164307},
        Title = {Measurement of the electric quadrupole moment of CO},
        Volume = {134},
        Year = {2011}}

@article{Tao:2010,
        Abstract = {Stepped single-crystal surfaces are viewed as models of real catalysts, which consist of small metal particles exposing a large number of low-coordination sites. We found that stepped platinum (Pt) surfaces can undergo extensive and reversible restructuring when exposed to carbon monoxide (CO) at pressures above 0.1 torr. Scanning tunneling microscopy and photoelectron spectroscopy studies under gaseous environments near ambient pressure at room temperature revealed that as the CO surface coverage approaches 100%, the originally flat terraces of (557) and (332) oriented Pt crystals break up into nanometer-sized clusters and revert to the initial morphology after pumping out the CO gas. Density functional theory calculations provide a rationale for the observations whereby the creation of increased concentrations of low-coordination Pt edge sites in the formed nanoclusters relieves the strong CO-CO repulsion in the highly compressed adsorbate film. This restructuring phenomenon has important implications for heterogeneous catalytic reactions.},
        Author = {Tao, Feng and Dag, Sefa and Wang, Lin-Wang and Liu, Zhi and Butcher, Derek R. and Bluhm, Hendrik and Salmeron, Miquel and Somorjai, Gabor A.},
        Date-Added = {2012-12-10 16:42:01 +0000},
        Date-Modified = {2012-12-10 16:42:01 +0000},
        Journal = {Science},
        Keywords = {Pt CO reconstruction},
        Number = {5967},
        Pages = {850-853},
        Title = {Break-Up of Stepped Platinum Catalyst Surfaces by High CO Coverage},
        Volume = {327},
        Year = {2010}}

@article{Hendriksen:2002,
        Abstract = {We have used a novel, high-pressure high-temperature scanning tunneling microscope, which is set
up as a flow reactor, to determine simultaneously the surface structure and the reactivity of a Pt(110)
model catalyst at semirealistic reaction conditions for CO oxidation. By controlled switching from a
CO-rich to an O2-rich flow and vice versa, we can reversibly oxidize and reduce the platinum surface.
The formation of the surface oxide has a dramatic effect on the CO2 production rate. Our results show
that there is a strict one-to-one correspondence between the surface structure and the catalytic activity,
and suggest a reaction mechanism which is not observed at low pressures.},
        Author = {Hendriksen, B.L.M. and Frenken, J.W.M.},
        Date-Added = {2012-12-10 16:41:58 +0000},
        Date-Modified = {2012-12-10 16:41:58 +0000},
        Journal = prl,
        Keywords = {CO Mars van Krevelen noble metals oxidation oxides tunneling},
        Pages = {0461011},
        Title = {CO Oxidation on Pt(110): Scanning Tunneling Microscopy Inside a High-Pressure Flow Reactor},
        Volume = {89},
        Year = {2002}}

@article{Ertl08,
        Author = {G. Ertl},
        Date-Added = {2012-12-10 16:41:30 +0000},
        Date-Modified = {2012-12-10 16:41:30 +0000},
        Isbn = {1433-7851},
        Journal = {Angewandte Chemie-International Edition},
        Junk = {PT: J; TC: 5},
        Number = {19},
        Pages = {3524-3535},
        Title = {Reactions at surfaces: From atoms to complexity (Nobel lecture)},
        Volume = {47},
        Year = {2008}}

@article{ISI:000083924800001,
        Abstract = {{One of the prominent arguments for performing surface science studies
   have for many years been to improve and design new and better catalysts.
   Although surface science has provided the fundamental framework and
   tools for understanding heterogeneous catalysis until now there have
   been extremely few examples of actually designing new catalysts based
   solely on surface science studies. In this review, we shall demonstrate
   how a close collaboration between different fundamental disciplines like
   structural-, theoretical-and reactivity-studies of surfaces as well as a
   strong interaction with industry can have strong synergetic effects and
   how this was used to develop a new catalyst. As so often before the
   studies reviewed here were not initiated with the objective to solve a
   specific problem, but realizing that a new class of very stable
   two-dimensional alloys could be synthesized from otherwise immiscible
   metals made it possible to present a new solution to a specific problem
   in the industrial catalysis relating to methane activation in the steam
   reforming process. Methane is the main constituent of natural gas and it
   is an extremely important raw material for many large scale chemical
   processes such as production of hydrogen, ammonia, and methanol. In the
   steam reforming process methane and water are converted into a mixture
   of mainly hydrogen and carbon monoxide, the so-called synthesis gas.
   Industrially the steam reforming process usually takes place over a
   catalyst containing small nickel crystallites highly dispersed on a
   porous support material like aluminum/magnesium oxides in order to
   achieve a high active metal area. There is a general consensus that the
   rate limiting step of this process is the dissociative sticking of
   methane on the nickel surface. Driven by the desire to understand this
   step and hopefully be able to manipulate the reactivity, a large number
   of investigations of the methane/nickel interaction have been performed
   using nickel single crystals as model catalysts. The process has been
   investigated, both under thermal conditions and by using supersonic
   molecular beams elucidating the dynamical aspects of the interaction.
   The results obtained will be reviewed both with respect to the clean and
   modified nickel surfaces. Especially the two-dimensional gold-nickel
   alloy system will be considered since the fundamental results here have
   lead to the invention of a new nickel based catalyst, which is much more
   resistant to carbon formation than the conventional nickel catalysts.
   This may be one of the first examples of how fundamental research can
   lead to the invention of new catalysts. Other overlayer/alloy
   combinations, their stability, and reactivity are briefly discussed with
   respect to manipulation of the surface reactivity towards methane. (C)
   1999 Elsevier Science B.V. All rights reserved.}},
        Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}},
        Affiliation = {{Chorkendorff, I (Reprint Author), Univ Washington, Dept Chem, Seattle, WA 98195 USA.. Tech Univ Denmark, ICAT, Dept Phys,Ctr Atom Scale Mat Phys, Interdisciplinary Res Ctr Catalysis \& Camp, DK-2800 Lyngby, Denmark.}},
        Author = {Larsen, JH and Chorkendorff, I},
        Author-Email = {{ibchork@fysik.dtu.dk}},
        Date-Added = {2012-12-10 16:40:26 +0000},
        Date-Modified = {2012-12-10 16:40:26 +0000},
        Doc-Delivery-Number = {{259ZX}},
        Issn = {{0167-5729}},
        Journal = {{SURFACE SCIENCE REPORTS}},
        Journal-Iso = {{Surf. Sci. Rep.}},
        Keywords-Plus = {{ACTIVATED DISSOCIATIVE CHEMISORPTION; SCANNING-TUNNELING-MICROSCOPY; ELECTRON-ENERGY-LOSS; NI-CU CATALYSTS; MOLECULAR-BEAM; METHANOL SYNTHESIS; CH4 DISSOCIATION; SURFACE SCIENCE; METAL-SURFACES; PRESSURE GAP}},
        Language = {{English}},
        Number = {{5-8}},
        Number-Of-Cited-References = {{169}},
        Pages = {{165-222}},
        Publisher = {{ELSEVIER SCIENCE BV}},
        Research-Areas = {{Chemistry; Physics}},
        Researcherid-Numbers = {{Nielsen, Jane/A-9089-2011 Chorkendorff, Ib/C-7282-2008}},
        Times-Cited = {{54}},
        Title = {{From fundamental studies of reactivity on single crystals to the design of catalysts}},
        Type = {{Review}},
        Unique-Id = {{ISI:000083924800001}},
        Volume = {{35}},
        Web-Of-Science-Categories = {{Chemistry, Physical; Physics, Condensed Matter}},
        Year = {{1999}}}

@article{ISI:000083038000001,
        Abstract = {{The properties of steps in thermal equilibrium are described in the
   context of prediction of the stability and evolution of nanostructures
   on surfaces. Experimental techniques for measuring the appropriate step
   parameters are described, and simple lattice models for interpreting the
   observations are reviewed. The concept of the step chemical potential
   and its application to the prediction of step motion (and therefore
   surface mass transport) is presented in depth. Examples of the
   application of this step-continuum approach to experimental observations
   of evolution of surface morphology are presented for morphological phase
   transitions, the decay of metastable structures, and the spontaneous
   evolution of metastable structure due to kinetic instabilities. (C) 1999
   Elsevier Science B.V. All rights reserved.}},
        Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}},
        Affiliation = {{Williams, ED (Reprint Author), Univ Maryland, Mat Res Sci \& Engn Ctr, College Pk, MD 20742 USA.. Univ Maryland, Mat Res Sci \& Engn Ctr, College Pk, MD 20742 USA. Sejong Univ, Dept Phys, Seoul 143747, South Korea.}},
        Author = {Jeong, HC and Williams, ED},
        Author-Email = {{edw@physics.umd.edu}},
        Date-Added = {2012-12-10 16:39:10 +0000},
        Date-Modified = {2012-12-10 16:39:10 +0000},
        Doc-Delivery-Number = {{244EC}},
        Doi = {{10.1016/S0167-5729(98)00010-7}},
        Issn = {{0167-5729}},
        Journal = {{SURFACE SCIENCE REPORTS}},
        Journal-Iso = {{Surf. Sci. Rep.}},
        Keywords-Plus = {{SCANNING-TUNNELING-MICROSCOPY; VICINAL SI(111) SURFACES; REFLECTION ELECTRON-MICROSCOPY; ORIENTATIONAL PHASE-DIAGRAM; X-RAY-SCATTERING; TERRACE-WIDTH DISTRIBUTIONS; EQUILIBRIUM CRYSTAL SHAPE; SILICON SURFACES; ROUGHENING TRANSITION; METAL-SURFACES}},
        Language = {{English}},
        Number = {{6-8}},
        Number-Of-Cited-References = {{343}},
        Pages = {{171-294}},
        Publisher = {{ELSEVIER SCIENCE BV}},
        Research-Areas = {{Chemistry; Physics}},
        Times-Cited = {{419}},
        Title = {{Steps on surfaces: experiment and theory}},
        Type = {{Review}},
        Unique-Id = {{ISI:000083038000001}},
        Volume = {{34}},
        Web-Of-Science-Categories = {{Chemistry, Physical; Physics, Condensed Matter}},
        Year = {{1999}},
        Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0167-5729(98)00010-7%7D}}

@article{PhysRevB.37.3924,
        Author = {Johnson, R. A.},
        Date-Added = {2012-12-10 16:21:17 +0000},
        Date-Modified = {2012-12-10 16:21:17 +0000},
        Doi = {10.1103/PhysRevB.37.3924},
        Journal = prb,
        Month = {Mar},
        Number = {8},
        Numpages = {7},
        Pages = {3924--3931},
        Publisher = {American Physical Society},
        Title = {Analytic nearest-neighbor model for fcc metals},
        Volume = {37},
        Year = {1988},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.37.3924}}

@article{mishin01:cu,
        Abstract = {We evaluate the ability of the embedded-atom method (EAM) potentials and the tight-binding (TB) method to predict reliably energies and stability of nonequilibrium structures by taking Cu as a model material. Two EAM potentials are used here. One is constructed in this work by using more fitting parameters than usual and including {\em ab initio} energies in the fitting database. The other potential was constructed previously using a traditional scheme. Excellent agreement is observed between {\em ab initio}, TB, and EAM results for the energies and stability of several nonequilibrium structures of Cu, as well as for energies along deformation paths between different structures. We conclude that not only TB calculations but also EAM potentials can be suitable for simulations in which correct energies and stability of different atomic configurations are essential, at least for Cu. The bcc, simple cubic, and diamond structures of Cu were identified as elastically unstable, while some other structures (e.g., hcp and 9R) are metastable. As an application of this analysis, nonequilibrium structures of epitaxial Cu films on (001)-oriented fcc or bcc substrates are evaluated using a simple model and atomistic simulations with an EAM potential. In agreement with experimental data, the structure of the film can be either deformed fcc or deformed hcp. The bcc structure cannot be stabilized by epitaxial constraints.},
        Author = {Y. Mishin and M. J. Mehl and D. A. Papaconstantopoulos and A. F. Voter and J. D. Kress},
        Date-Added = {2012-12-10 16:20:51 +0000},
        Date-Modified = {2012-12-10 16:20:51 +0000},
        Journal = prb,
        Month = {June},
        Pages = 224106,
        Title = {Structural stability and lattice defects in copper: {\em Ab initio}, tight-binding, and embed-ded-atom methods},
        Url = {http://link.aps.org/abstract/PRB/v63/e224106},
        Volume = 63,
        Year = 2001,
        Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v63/e224106}}

@article{mishin02:b2nial,
        Abstract = {An embedded-atom potential has been constructed for the intermetallic compound B2-NiAl by fitting to both experimental properties and {\em ab initio} data. The {\em ab initio} data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni$_3$Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2-NiAl, planar faults, and point-defect characteristics. It also reproduces the energetics and stability of all other structures included in the fit. The potential is applied to calculate equilibrium point-defect concentrations in B2-NiAl as functions of temperature and composition near the stoichiometry. In contrast to previous calculations, the defect formation entropies arising from atomic vibrations are included in our calculation within the quasiharmonic approximation. Such entropies tend to increase the concentrations of thermal point defects in B2-NiAl at high temperatures, but the atomic disorder mechanism remains triple-defect type up to the melting point.},
        Author = {Y. Mishin and M. J. Mehl and D. A. Papaconstantopoulos},
        Date-Added = {2012-12-10 16:20:51 +0000},
        Date-Modified = {2012-12-10 16:20:51 +0000},
        Journal = prb,
        Month = {June},
        Number = 22,
        Pages = 224114,
        Title = {Embedded-atom potential for B2-NiAl},
        Url = {http://link.aps.org/abstract/PRB/v65/e224114},
        Volume = 65,
        Year = 2002,
        Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v65/e224114}}

@article{mishin05:phase_fe_ni,
        Abstract = {First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe\x{2013}Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12\x{2013}Ni3Fe, L10\x{2013}FeNi, C11f\x{2013}Ni2Fe and C11f\x{2013}Fe2Ni. The L12\x{2013}Ni3Fe compound has the largest negative formation energy, which is consistent with the experimental Fe\x{2013}Ni phase diagram. The L10\x{2013}FeNi compound has also been observed experimentally in meteorite samples as a metastable phase. It is suggested here that the C11f compounds could also form in Fe\x{2013}Ni alloys at low temperatures. A new semi-empirical interatomic potential has been developed for the Fe\x{2013}Ni system by fitting to experimental data and the results of the LAPW calculations. Recognizing the significance of the covalent component of bonding in this system, the potential is based on the embedded-atom method (EAM) but additionally includes a bond-angle dependence. In comparison with the existing modified EAM method, our potential form is simpler, extends interactions to several (3\x{2013}5) coordination shells and replaces the screening procedure by a smooth cutoff of the potential functions. The potential reproduces a variety of properties of Fe and Ni with a reasonable accuracy. It also reproduces all stability trends across the Fe\x{2013}Ni system established by the LAPW calculations. The potential can be useful in atomistic simulations of the phases of the Fe\x{2013}Ni system.},
        Author = {Y. Mishin and M.J. Mehl and D.A. Papaconstantopoulos},
        Date-Added = {2012-12-10 16:20:51 +0000},
        Date-Modified = {2012-12-10 16:20:51 +0000},
        Journal = {Acta Mat.},
        Month = {September},
        Number = 15,
        Pages = {4029-4041},
        Title = {Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations},
        Url = {http://dx.doi.org/10.1016/j.actamat.2005.05.001},
        Volume = 53,
        Year = 2005,
        Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.actamat.2005.05.001}}

@article{mishin99:_inter,
        Abstract = {We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by {\em ab initio} calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and {\em ab initio} data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the {\em ab initio} structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.  },
        Author = {Y. Mishin and D. Farkas and M. J. Mehl and D. A. Papaconstantopoulos},
        Date-Added = {2012-12-10 16:20:51 +0000},
        Date-Modified = {2012-12-10 16:20:51 +0000},
        Journal = prb,
        Number = 5,
        Pages = {3393-3407},
        Title = {Interatomic potentials for monoatomic metals from experimental data and ab initio calculations},
        Url = {http://link.aps.org/abstract/PRB/v59/p3393},
        Volume = 59,
        Year = 1999,
        Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v59/p3393}}

@article{zope03:tial_ap,
        Abstract = {Semiempirical interatomic potentials have been developed for Al, $\alpha$-Ti, and $\gamma$-TiAl within the embedded atom method (EAM) formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in $\gamma$-TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in $\gamma$-TiAl are studied using the EAM potential. It is found that antisite defects strongly },
        Author = {Rajendra R. Zope and Y. Mishin},
        Date-Added = {2012-12-10 16:20:51 +0000},
        Date-Modified = {2012-12-10 16:20:51 +0000},
        Journal = prb,
        Month = {July},
        Pages = 024102,
        Title = {Interatomic potentials for atomistic simulations of the Ti-Al system},
        Url = {http://link.aps.org/abstract/PRB/v68/e024102},
        Volume = 68,
        Year = 2003,
        Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v68/e024102}}

@article{Shibata:2002hh,
        Abstract = {We report on systematic studies of size-dependent alloy formation of silver-coated gold nanoparticles (NPs) in aqueous solution at ambient temperature using X-ray absorption fine structure spectroscopy (XAFS). Various Au-core sizes (2.5-20 nm diameter) and Ag shell thicknesses were synthesized using radiolytic wet techniques. The equilibrium structures (alloy versus core-shell) of these NPs were determined in the suspensions. We observed remarkable size dependence in the room temperature interdiffusion of the two metals. The interdiffusion is limited to the subinterface layers of the bimetallic NPs and depends on both the core size and the total particle size. For the very small particles (less than or equal to4.6 nm initial Au-core size), the two metals are nearly randomly distributed within the particle. However, even for these small Au-core NPs, the interdiffusion occurs primarily in the vicinity of the original interface. Features from the Ag shells do remain. For the larger particles, the boundary is maintained to within one monolayer. These results cannot be explained either by enhanced self-diffusion that results from depression of the melting point with size or by surface melting of the NPs. We propose that defects, such as vacancies, at the bimetallic interface enhance the radial migration (as well as displacement around the interface) of one metal into the other. Molecular dynamics calculations correctly predict the activation energy for diffusion of the metals in the absence of vacancies and show an enormous dependence of the rate of mixing on defect levels. They also suggest that a few percent of the interfacial lattice sites need to be vacant to explain the observed mixing.},
        Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
        Author = {Shibata, T and Bunker, BA and Zhang, ZY and Meisel, D and {Vardeman II}, C.F. and Gezelter, JD},
        Date = {OCT 9 2002},
        Date-Added = {2012-12-10 16:20:36 +0000},
        Date-Modified = {2012-12-10 16:20:36 +0000},
        Doi = {DOI 10.1021/ja025764r},
        Journal = jacs,
        Pages = {11989-11996},
        Publisher = {AMER CHEMICAL SOC},
        Timescited = {75},
        Title = {Size-dependent spontaneous alloying of Au-Ag nanoparticles},
        Volume = {124},
        Year = {2002},
        Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja025764r}}

@article{BECQUART:1993rg,
        Abstract = {Molecular dynamics simulations of fracture have been performed on the metals Al and Nb, and the intermetallic alloys RuAl, Nb3Al and NiAl. The forces and energies were modelled with embedded atom method potentials. The increasing external stress was applied using displacements of the outer boundaries of the array, calculated by anisotropic elasticity theory, until the pre-existing cracks propagated or dislocation nucleation occurred. The resulting critical stress intensity factor was calculated at various orientations and temperatures, and the results compared with theory. Observations of slip systems are reported, as well as values for surface energies and ''unstable stacking'' energies.},
        Address = {PO BOX 564, 1001 LAUSANNE 1, SWITZERLAND},
        Author = {BECQUART, CS and KIM, D and RIFKIN, JA and CLAPP, PC},
        Date = {OCT 1 1993},
        Date-Added = {2012-12-10 16:20:27 +0000},
        Date-Modified = {2012-12-10 16:20:27 +0000},
        Journal = {Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing},
        Pages = {87-94},
        Publisher = {ELSEVIER SCIENCE SA LAUSANNE},
        Timescited = {8},
        Title = {FRACTURE PROPERTIES OF METALS AND ALLOYS FROM MOLECULAR-DYNAMICS SIMULATIONS},
        Volume = {170},
        Year = {1993}}

@inproceedings{Rifkin1992,
        Author = {J.~A. Rifkin and C.~S. Becquart and D. Kim and P.~C. Clapp},
        Booktitle = {Computational Methods in Materials Science},
        Date-Added = {2012-12-10 16:20:27 +0000},
        Date-Modified = {2012-12-10 16:20:27 +0000},
        Pages = {173},
        Series = {MRS Symp. Proc.},
        Title = {Dislocation Generation and Crack Propagation in Metals Examined in Molecular Dynamics Simulations},
        Volume = {278},
        Year = {1992}}

@article{Shastry:1996qg,
        Abstract = {The behaviour of mode I cracks in alpha-Fe is investigated using molecular statics computer simulation methods with an EAM potential. A double-ended crack of finite size embedded in a cylindrical simulation cell and fixed boundary conditions are prescribed along the periphery of the cell, whereas periodic boundary conditions are imposed parallel to the crack front. The displacement held of the finite crack is represented by that of an equivalent pile-up of opening dislocations distributed in a manner consistent with the anisotropy of the crystal and traction-free conditions of the crack faces. The crack lies on the {110} plane and the crack front is located along [100], [110] or [111] directions. The crack tip response is rationalized in terms of the surface energy (gamma(s)) of the cleavage plane and the unstable stacking energies (gamma(us)) of the slip planes emanating from the crack front.},
        Address = {TECHNO HOUSE, REDCLIFFE WAY, BRISTOL, ENGLAND BS1 6NX},
        Author = {Shastry, V and Farkas, D},
        Date = {SEP 1996},
        Date-Added = {2012-12-10 16:20:18 +0000},
        Date-Modified = {2012-12-10 16:20:18 +0000},
        Journal = {Modelling and Simulation In Materials Science and Engineering},
        Pages = {473-492},
        Publisher = {IOP PUBLISHING LTD},
        Timescited = {31},
        Title = {Molecular statics simulation of fracture in alpha-iron},
        Volume = {4},
        Year = {1996}}

@article{Shastry:1998dx,
        Abstract = {The behavior of mode I cracks in CoAl and FeAl is investigated using molecular statics computer simulation methods with embedded atom (EAM) potentials developed by Vailhe and Farkas (not yet published). A double ended crack of finite size embedded in a cylindrical simulation cell and fixed boundary conditions are prescribed along the periphery of the cell, whereas periodic boundary conditions are imposed parallel to the crack front. The displacement field of the finite crack is represented by that of an equivalent pileup of opening dislocations distributed in a manner consistent with the anisotropy of the crystal and traction free conditions of the crack faces. The crack lies on the {110} plane and the crack front is located either along [100], [110] or [111] directions. Cleavage in found to occur in both materials for most crack orientations. In one orientation, cleavage in FeAl is found to occur concurrently with dislocation emission. The crack tip response is rationalized in terms of the surface energy (gamma(s)) of the cleavage plane and the unstable stacking energies (gamma(us)) of the slip planes emanating from the crack front. (C) 1997 Elsevier Science Limited.},
        Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND},
        Author = {Shastry, V and Farkas, D},
        Date = {MAR 1998},
        Date-Added = {2012-12-10 16:20:18 +0000},
        Date-Modified = {2012-12-10 16:20:18 +0000},
        Journal = {Intermetallics},
        Keywords = {aluminides; miscellaneous; iron aluminides based on FeAl; fracture mode; simulations; acoustic},
        Pages = {95-104},
        Publisher = {ELSEVIER SCI LTD},
        Timescited = {3},
        Title = {Atomistic simulation of fracture in CoAl and FeAl},
        Volume = {6},
        Year = {1998}}

@article{Sankaranarayanan:2005lr,
        Abstract = {Bimetallic nanoclusters are of interest because of their utility in catalysis and sensors, The thermal characteristics of bimetallic Pt-Pd nanoclusters of different sizes and compositions were investigated through molecular dynamics simulations using quantum Sutton-Chen (QSC) many-body potentials, Monte Carlo simulations employing the bond order simulation model were used to generate minimum energy configurations, which were utilized as the starting point for molecular dynamics simulations. The calculated initial configurations of the Pt-Pd system consisted of surface segregated Pd atoms and a Pt-rich core, Melting characteristics were studied by following the changes in potential energy and heat capacity as functions of temperature, Structural changes accompanying the thermal evolution were studied by the bond order parameter method. The Pt-Pd clusters exhibited a two-stage melting: surface melting of the external Pd atoms followed by homogeneous melting of the Pt core. These transitions were found to depend on the composition and size of the nanocluster. Melting temperatures of the nanoclusters were found to be much lower than those of bulk Pt and Pd. Bulk melting temperatures of Pd and Pt simulated using periodic boundary conditions compare well with experimental values, thus providing justification for the use of QSC potentials in these simulations. Deformation parameters were calculated to characterize the structural evolution resulting from diffusion of Pd and Pt atoms, The results indicate that in Pd-Pt clusters, Pd atoms prefer to remain at the surface even after melting. In addition, Pt also tends to diffuse to the surface after melting due to reduction of its surface energy with temperature. This mixing pattern is different from those reported in some of the earlier Studies on melting of bimetallics.},
        Author = {Sankaranarayanan, SKRS and Bhethanabotla, VR and Joseph, B},
        Date-Added = {2012-12-10 16:20:10 +0000},
        Date-Modified = {2012-12-10 16:20:10 +0000},
        Doi = {ARTN 195415},
        Journal = prb,
        Title = {Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters},
        Volume = {71},
        Year = {2005},
        Bdsk-Url-1 = {http://dx.doi.org/195415}}

@article{sankaranarayanan:155441,
        Author = {Subramanian K. R. S. Sankaranarayanan and Venkat R. Bhethanabotla and Babu Joseph},
        Date-Added = {2012-12-10 16:20:10 +0000},
        Date-Modified = {2012-12-10 16:20:10 +0000},
        Eid = {155441},
        Journal = prb,
        Keywords = {molecular dynamics method; melting; platinum alloys; palladium alloys; nanowires; surface segregation; specific heat; diffusion; surface structure; solid-state phase transformations; thermal stability; annealing},
        Local-Url = {file://localhost/Users/charles/Desktop/Papers/PhysRevB_74_155441.pdf},
        Number = {15},
        Numpages = {12},
        Pages = {155441},
        Publisher = {APS},
        Title = {Molecular dynamics simulation study of the melting and structural evolution of bimetallic Pd-Pt nanowires},
        Url = {http://link.aps.org/abstract/PRB/v74/e155441},
        Volume = {74},
        Year = {2006},
        Bdsk-Url-1 = {http://link.aps.org/abstract/PRB/v74/e155441}}

@article{Belonoshko00,
        Author = {A.~B. Belonoshko and R. Ahuja and O. Eriksson and B. Johansson},
        Date-Added = {2012-12-10 16:20:00 +0000},
        Date-Modified = {2012-12-10 16:20:00 +0000},
        Journal = prb,
        Pages = {3838-3844},
        Title = {Quasi {\it ab initio} Molecular Dynamic Study of $\mbox{Cu}$ Melting},
        Volume = 61,
        Year = 2000}

@article{Medasani:2007uq,
        Abstract = {We employ first-principles and empirical computational methods to study the surface energy and surface stress of silver nanoparticles. The structures, cohesive energies, and lattice contractions of spherical Ag nanoclusters in the size range 0.5-5.5 nm are analyzed using two different theoretical approaches: an ab initio density functional pseudopotential technique combined with the generalized gradient approximation and the embedded atom method. The surface energies and stresses obtained via the embedded atom method are found to be in good agreement with those predicted by the gradient-corrected ab initio density functional formalism. We estimate the surface energy of Ag nanoclusters to be in the range of 1.0-2.2 J/m(2). Our values are close to the bulk surface energy of silver, but are significantly lower than the recently reported value of 7.2 J/m(2) for free Ag nanoparticles derived from the Kelvin equation.},
        Author = {Medasani, Bharat and Park, Young Ho and Vasiliev, Igor},
        Date-Added = {2012-12-10 16:19:51 +0000},
        Date-Modified = {2012-12-10 16:19:51 +0000},
        Doi = {ARTN 235436},
        Journal = prb,
        Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_75_235436.pdf},
        Title = {Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles},
        Volume = {75},
        Year = {2007},
        Bdsk-Url-1 = {http://dx.doi.org/235436}}

@article{Wang:2005qy,
        Abstract = {The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 atom \%. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5-14 atom \% higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertexes of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.},
        Author = {Wang, GF and Van Hove, MA and Ross, PN and Baskes, MI},
        Date-Added = {2012-12-10 16:19:42 +0000},
        Date-Modified = {2012-12-10 16:19:42 +0000},
        Doi = {DOI 10.1021/jp050116n},
        Journal = jpcb,
        Pages = {11683-11692},
        Title = {Surface structures of cubo-octahedral Pt-Mo catalyst nanoparticles from Monte Carlo simulations},
        Volume = {109},
        Year = {2005},
        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050116n}}

@article{Chui:2003fk,
        Abstract = {Molecular dynamics simulations of a platinum nanocluster consisting 250 atoms were performed at different temperatures between 70 K and 298 K. The semi-empirical, many-body Sutton-Chen (SC) potential was used to model the interatomic interaction in the metallic system. Regions of core or bulk-like atoms and surface atoms can be defined from analyses of structures, atomic coordination, and the local density function of atoms as defined in the SC potential. The core atoms in the nanoparticle behave as bulk-like metal atoms with a predominant face centered cubic (fcc) packing. The interface between surface atoms and core atoms is marked by a peak in the local density function and corresponds to near surface atoms. The near surface atoms and surface atoms prefer a hexagonal closed packing (hcp). The temperature and size effects on structures of the nanoparticle and the dynamics of the surface region and the core region are discussed.},
        Author = {Chui, YH and Chan, KY},
        Date-Added = {2012-12-10 16:19:33 +0000},
        Date-Modified = {2012-12-10 16:19:33 +0000},
        Doi = {DOI 10.1039/b302122j},
        Journal = pccp,
        Pages = {2869-2874},
        Title = {Analyses of surface and core atoms in a platinum nanoparticle},
        Volume = {5},
        Year = {2003},
        Bdsk-Url-1 = {http://dx.doi.org/10.1039/b302122j}}

@article{Thijsse:2002ly,
        Abstract = {We show that the Stillinger-Weber (SW) potential is a special case of the modified embedded-atom method (MEAM) potential, by deriving the appropriate functional forms and parameter values for the MEAM potential. The electron density and pair potential functions have physically plausible forms. The embedding function is quadratic in the electron density and yields an antibonding contribution under all circumstances. Using these results SW silicon can be conveniently extended to silicon-metal systems within one theoretical framework and one computational scheme. The properties of SW silicon and silicon modeled by the native MEAM representation are compared.},
        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
        Author = {Thijsse, BJ},
        Date-Added = {2012-12-10 16:19:26 +0000},
        Date-Modified = {2012-12-10 16:19:26 +0000},
        Doi = {DOI 10.1103/PhysRevB.65.195207},
        Isi = {000175860900066},
        Isi-Recid = {124946812},
        Isi-Ref-Recids = {115387317 80388368 102261636 80504184 109297089 57196433 63975437 69996932 73396725 110006580 52728075 53221357 124946813 90546162 124946814 117974311 120374655 120011084 51830448 104460616 55458979 112447170 67400671 65560311 119751303 77356902 109402061},
        Journal = prb,
        Month = may,
        Number = {19},
        Pages = {195207},
        Publisher = {AMERICAN PHYSICAL SOC},
        Times-Cited = {5},
        Title = {Relationship between the modified embedded-atom method and Stillinger-Weber potentials in calculating the structure of silicon},
        Volume = {65},
        Year = {2002},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000175860900066}}

@article{Timonova:2011ve,
        Abstract = {By applying simulated annealing techniques we fit the modified embedded atom method (MEAM) potential to a database of ab initio energies for silicon and construct an improved parametrization of this potential. In addition, we introduce a new, reference-free version of the MEAM potential. This MEAM version is also fitted to the silicon data and shows an even better agreement, although the improvement is modest. Finally, we investigate whether increasing the number of different angular terms in the MEAM potential from 3 to 4 will lead to a better potential. The aim of this work is to determine a broad-ranged potential, one that is reliable in many different low-and high-energy atomic geometries in silicon crystals, molecules, near defects and under strain. To verify this, the performance of the new potentials is tested in different circumstances that were not explicitly included in the fit: relaxed defect energies, thermal expansion, melting temperature and liquid silicon. The new MEAM parametrizations found in this work, called MEAM-M and RF-MEAM, are shown to be overall more accurate than previous potentials-although a few defect energies are exceptions-and we recommend them for future work. The melting temperatures are closer to the experiment than those of other MEAM potentials, but they are still too high.},
        Address = {DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND},
        Author = {Timonova, Maria and Thijsse, Barend J.},
        Date-Added = {2012-12-10 16:19:26 +0000},
        Date-Modified = {2012-12-10 16:19:26 +0000},
        Doi = {DOI 10.1088/0965-0393/19/1/015003},
        Isi = {000285379000003},
        Isi-Recid = {193845106},
        Isi-Ref-Recids = {103829724 80388368 109297089 80504184 102589117 155514074 62869634 149106644 188936407 158671789 155514076 110736405 132267743 106496752 118427788 155694926 193845107 154569497 117049831 10160688 52733597 81974090 51830448 183685321 175165468 20842010 70690429 77065398 55458979 67400671 142854217 135344867 155514180 188936406 119751303 27109954},
        Journal = {Modelling and Simulation In Materials Science and Engineering},
        Month = jan,
        Number = {1},
        Pages = {015003},
        Publisher = {IOP PUBLISHING LTD},
        Times-Cited = {1},
        Title = {Optimizing the MEAM potential for silicon},
        Volume = {19},
        Year = {2011},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000285379000003}}

@article{Beurden:2002ys,
        Abstract = {An atomistic interaction potential for adsorbate/surface systems is presented, based on the modified embedded-atom method (MEAM) and applied to CO on Pt. All parameters are determined using both density-functional theory (DFT) calculations, as well as the necessary experimental data. Whereas current DFT implementations suffer from problems in predicting the correct adsorption site of CO on Pt{111}, the current MEAM potential quantitatively describes the adsorption energies on the Pt {100} and {111} surfaces. With this potential, one is able to model, amongst others, diffusional properties and the CO induced lifting of the Pt{100}-hex surface reconstruction.},
        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
        Author = {van Beurden, P and Verhoeven, HGJ and Kramer, GJ and Thijsse, BJ},
        Date-Added = {2012-12-10 16:18:57 +0000},
        Date-Modified = {2012-12-10 16:18:57 +0000},
        Doi = {DOI 10.1103/PhysRevB.66.235409},
        Isi = {000180279400100},
        Isi-Recid = {127920116},
        Isi-Ref-Recids = {100515854 102261636 80504184 86596468 49189551 87313608 118200797 104759623 114816277 43688858 123716000 60942681 32054494 79580399 119900392 112604328 104787214 95253353 85495097 59057119 91236942 69323123 116538925 123233489 110174182 98202194 97300927 104583045 80557185 118566443 106876514 93821961 43505343 72309405 74518216 62074706 51830448 68789690 92569536 88587013 60413345 119665908 112447170 47346043 127920117 121625154 119751303 127920118 119731850 113465338 94816645 98731048 109783982},
        Journal = prb,
        Month = dec,
        Number = {23},
        Pages = {235409},
        Publisher = {AMERICAN PHYSICAL SOC},
        Times-Cited = {12},
        Title = {Atomistic potential for adsorbate/surface systems: CO on Pt},
        Volume = {66},
        Year = {2002},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000180279400100}}

@article{Lee:2000vn,
        Abstract = {The modified embedded-atom method, a first nearest-neighbor semiempirical model fur atomic potentials, can describe the physical properties of a wide range of elements and alloys with various lattice structures. However, the model is not quite successful for bcc metals in that it predicts the order among the size of low index surface energies incorrectly and that it generates a structure more stable than bcc for some bcc metals. In order to remove the problems, the formalism has been extended so that the second nearest neighbor interactions are taken into consideration. New parameters for Fe and comparisons between calculated and experimental physical properties of Fe are presented.},
        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
        Author = {Lee, BJ and Baskes, MI},
        Date-Added = {2012-12-10 16:18:48 +0000},
        Date-Modified = {2012-12-10 16:18:48 +0000},
        Isi = {000089733800002},
        Isi-Recid = {117049831},
        Isi-Ref-Recids = {53850993 80504184 86596468 70382555 109297089 87779199 102261636 64205027 69323074 31030374 57417776 95005783 72248812 51830448 9008933 31314512},
        Journal = prb,
        Month = oct,
        Number = {13},
        Pages = {8564--8567},
        Publisher = {AMERICAN PHYSICAL SOC},
        Times-Cited = {105},
        Title = {Second nearest-neighbor modified embedded-atom-method potential},
        Volume = {62},
        Year = {2000},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000089733800002}}

@article{Lee:2001qf,
        Abstract = {{The second nearest-neighbor modified embedded atom method (MEAM)
   {[}Phys. Rev. B 62, 8564 (2000)], developed in order to solve problems
   of the original first nearest-neighbor MEAM on bcc metals, has now been
   applied to all bcc transition metals, Fe, Cr, Mo, W, V, Nb, and Ta. The
   potential parameters could be determined empirically by fitting to
   (partial derivativeB/partial derivativeP), elastic constants, structural
   energy differences among bcc, fcc and hcp structures, vacancy-formation
   energy, and surface energy. Various physical properties of individual
   elements, including elastic constants, structural properties,
   point-defect properties, surface properties, and thermal properties were
   calculated and compared with experiments or high level calculations so
   that the reliability of the present empirical atomic-potential formalism
   can be evaluated, It is shown that the present potentials reasonably
   reproduce nonfitted properties of the bcc transition metals, as well as
   the fitted properties. The effect of the size of radial cutoff distance
   on the calculation and the compatibility with the original first
   nearest-neighbor MEAM that has been successful for fcc, hcp, and other
   structures are also discussed.}},
        Address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
        Affiliation = {{Lee, BJ (Reprint Author), Korea Res Inst Stand \& Sci, Mat Evaluat Ctr, Yusong POB 102, Taejon 305600, South Korea. Korea Res Inst Stand \& Sci, Mat Evaluat Ctr, Taejon 305600, South Korea. Los Alamos Natl Lab, Struct Properties Relat Grp, Los Alamos, NM 87545 USA.}},
        Article-Number = {{184102}},
        Author = {Lee, BJ and Baskes, MI and Kim, H and Cho, YK},
        Author-Email = {{bjlee@kriss.re.kr baskes@lanl.gov}},
        Date-Added = {2012-12-10 16:18:48 +0000},
        Date-Modified = {2012-12-10 16:18:48 +0000},
        Doc-Delivery-Number = {{493TK}},
        Doi = {{10.1103/PhysRevB.64.184102}},
        Issn = {{0163-1829}},
        Journal = prb,
        Journal-Iso = {prb},
        Keywords-Plus = {{ENERGY-ELECTRON-DIFFRACTION; SURFACE FREE-ENERGIES; MULTILAYER-RELAXATION; W(001) SURFACE; SILICON; RECONSTRUCTION; ELEMENTS; LEED; PSEUDOPOTENTIALS; W(110)}},
        Language = {{English}},
        Month = {{NOV 1}},
        Number = {{18}},
        Number-Of-Cited-References = {{46}},
        Publisher = {{AMERICAN PHYSICAL SOC}},
        Subject-Category = {{Physics}},
        Times-Cited = {{136}},
        Title = {{Second nearest-neighbor modified embedded atom method potentials for bcc transition metals}},
        Type = {{Article}},
        Unique-Id = {{ISI:000172239400030}},
        Volume = {{64}},
        Year = {{2001}},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.64.184102%7D}}

@article{BASKES:1994fk,
        Abstract = {The modified embedded atom method (MEAM) is an empirical extension of embedded atom method (EAM) that includes angular forces. The MEAM, which has previously been applied to the atoms in the FCC, BCC, and diamond cubic crystal systems, has been extended to the HCP crystal structure. Parameters have been determined for HCP metals that have c/a ratios less than ideal. The model is fitted to the lattice constants, elastic constants, cohesive energy, vacancy formation energy, and the BCC-HCP structural energy difference of these metals and is able to reproduce this extensive data base quite well. Structural energies and lattice constants of the HCP metals in a number of cubic structures are predicted. The divacancy is found to be unbound in all of the metals considered except for Be. Stacking fault and surface energies are found to be in reasonable agreement with experiment.},
        Address = {TECHNO HOUSE, REDCLIFFE WAY, BRISTOL, ENGLAND BS1 6NX},
        Author = {BASKES, MI and JOHNSON, RA},
        Date-Added = {2012-12-10 16:18:35 +0000},
        Date-Modified = {2012-12-10 16:18:35 +0000},
        Isi = {A1994MZ57500011},
        Isi-Recid = {86596468},
        Isi-Ref-Recids = {67692914 13168554 70382555 80504184 64205027 52159305 52728075 48773580 73073438 49217991 75551275 85822177 8067494 50263912 51662888 71235089 18200957 51830448 67853369 54796423 31314512},
        Journal = {Modelling and Simulation In Materials Science and Engineering},
        Month = jan,
        Number = {1},
        Pages = {147--163},
        Publisher = {IOP PUBLISHING LTD},
        Times-Cited = {169},
        Title = {MODIFIED EMBEDDED-ATOM POTENTIALS FOR HCP METALS},
        Volume = {2},
        Year = {1994},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=A1994MZ57500011}}

@article{Ercolessi88,
        Author = {F. Ercolessi and M. Parrinello and E. Tosatti},
        Date-Added = {2012-12-10 16:18:27 +0000},
        Date-Modified = {2012-12-10 16:18:27 +0000},
        Journal = {Philosophical Magazine a},
        Pages = {213-226},
        Title = {Simulation of Gold in the Glue Model},
        Volume = 58,
        Year = 1988}

@article{Qi99,
        Author = {Y. Qi and T. Cagin and Y. Kimura and W.~A. {Goddard III}},
        Date-Added = {2012-12-10 16:18:13 +0000},
        Date-Modified = {2012-12-10 16:18:13 +0000},
        Journal = prb,
        Number = 5,
        Pages = {3527-3533},
        Title = {Molecular-Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals: $\mbox{Cu-Ag}$ and $\mbox{Cu-Ni}$},
        Volume = 59,
        Year = 1999}

@unpublished{QSC,
        Author = {Y. Kimura and T. Cagin and W. A. {Goddard III}},
        Date-Added = {2012-12-10 16:18:07 +0000},
        Date-Modified = {2012-12-10 16:18:07 +0000},
        Note = {Downloaded from: $\mathtt{http://wag.caltech.edu/home-pages/tahir/psfiles/51.ps}$},
        Title = {The Quantum Sutton-Chen Many Body Potential for Properties of FCC metals},
        Url = {http://wag.caltech.edu/home-pages/tahir/psfiles/51.ps},
        Year = {1998},
        Bdsk-Url-1 = {citeseer.ist.psu.edu/150963.html}}

@article{Chen90,
        Author = {A.~P. Sutton and J. Chen},
        Date-Added = {2012-12-10 16:17:59 +0000},
        Date-Modified = {2012-12-10 16:17:59 +0000},
        Journal = {Phil. Mag. Lett.},
        Pages = {139-146},
        Title = {Long-Range Finnis Sinclair Potentials},
        Volume = 61,
        Year = 1990}

@article{Finnis84,
        Author = {M.~W Finnis and J.~E. Sinclair},
        Date-Added = {2012-12-10 16:17:59 +0000},
        Date-Modified = {2012-12-10 16:17:59 +0000},
        Journal = {Phil. Mag. A},
        Pages = {45-55},
        Title = {A Simple Empirical N-Body Potential for Transition-Metals},
        Volume = 50,
        Year = 1984}

@article{Alemany98,
        Author = {M.~M.~G. Alemany and C. Rey and L.~J. Gallego},
        Date-Added = {2012-12-10 16:17:52 +0000},
        Date-Modified = {2012-12-10 16:17:52 +0000},
        Journal = jcp,
        Pages = {5175-5176},
        Title = {Transport Coefficients of Liquid Transition Metals: \Uppercase{A} Computer Simulation Study Using the Embedded Atom Model},
        Volume = 109,
        Year = 1998}

@article{Lu97,
        Author = {J. Lu and J.~A. Szpunar},
        Date-Added = {2012-12-10 16:17:42 +0000},
        Date-Modified = {2012-12-10 16:17:42 +0000},
        Journal = {Phil. Mag. A},
        Pages = {1057-1066},
        Title = {Applications of the Embedded-Atom Method to Glass Formation and Crystallization of Liquid and Glass Transition-Metal Nickel},
        Volume = {75},
        Year = {1997}}

@article{Voter95a,
        Author = {A.~F. Voter},
        Date-Added = {2012-12-10 16:17:28 +0000},
        Date-Modified = {2012-12-10 16:17:28 +0000},
        Journal = {Intermetallic Compounds: Principles and Practice},
        Pages = {77},
        Title = {The Embedded-Atom Method},
        Volume = {1},
        Year = {1995}}

@article{Plimpton93,
        Author = {S.~J. Plimpton and B.~A. Hendrickson},
        Date-Added = {2012-12-10 16:17:18 +0000},
        Date-Modified = {2012-12-10 16:17:18 +0000},
        Journal = {Mrs Proceedings},
        Pages = 37,
        Title = {Parallel Molecular Dynamics With the Embedded Atom Method},
        Volume = 291,
        Year = 1993}

@article{Daw89,
        Author = {Murray~S. Daw},
        Date-Added = {2012-12-10 16:17:07 +0000},
        Date-Modified = {2012-12-10 16:17:07 +0000},
        Journal = prb,
        Pages = {7441-7452},
        Title = {Model of Metallic Cohesion: \Uppercase{T}He Embedded-Atom Method},
        Volume = 39,
        Year = 1989}

@article{Johnson89,
        Author = {R.~A. Johnson},
        Date-Added = {2012-12-10 16:16:57 +0000},
        Date-Modified = {2012-12-10 16:16:57 +0000},
        Journal = prb,
        Number = 17,
        Pages = 12554,
        Title = {Alloy Models With the Embedded-Atom Method},
        Volume = 39,
        Year = 1989}

@article{Daw84,
        Author = {M.~S. Daw and M.~I. Baskes},
        Date-Added = {2012-12-10 16:16:51 +0000},
        Date-Modified = {2012-12-10 16:16:51 +0000},
        Journal = prb,
        Number = 12,
        Pages = {6443-6453},
        Title = {Embedded-Atom Method: \Uppercase{D}Erivation and Application to Impurities, Surfaces, And Other Defects in Metals},
        Volume = 29,
        Year = 1984}

@article{Foiles86,
        Author = {S.~M. Foiles and M.~I. Baskes and M.~S. Daw},
        Date-Added = {2012-12-10 16:16:51 +0000},
        Date-Modified = {2012-12-10 16:16:51 +0000},
        Journal = prb,
        Number = 12,
        Pages = 7983,
        Title = {Embedded-Atom-Method Functions for the Fcc Metals $\mbox{Cu, Ag, Au, Ni, Pd, Pt}$, And Their Alloys},
        Volume = 33,
        Year = 1986}

@article{CAR:1985bh,
        Address = {COLLEGE PK},
        Af = {CAR, R PARRINELLO, M},
        Author = {CAR, R. and PARRINELLO, M.},
        Author-Address = {UNIV TRIESTE, DIPARTIMENTO FIS TEOR, I-34127 TRIESTE, ITALY.},
        Cited-Reference-Count = {12},
        Date-Added = {2012-12-10 16:16:34 +0000},
        Date-Modified = {2012-12-10 16:16:34 +0000},
        Document-Type = {Article},
        Doi = {10.1103/PhysRevLett.55.2471},
        Isi = {WOS:A1985AUN4900027},
        Isi-Document-Delivery-Number = {AUN49},
        Iso-Source-Abbreviation = {Phys. Rev. Lett.},
        Issn = {0031-9007},
        Journal = prl,
        Language = {English},
        Number = {22},
        Page-Count = {4},
        Pages = {2471--2474},
        Publication-Type = {J},
        Publisher = {AMER PHYSICAL SOC},
        Publisher-Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
        Reprint-Address = {CAR, R (reprint author), INT SCH ADV STUDIES SISSA, TRIESTE, ITALY.},
        Source = {PHYS REV LETT},
        Subject-Category = {Physics},
        Times-Cited = {5980},
        Title = {UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY},
        Volume = {55},
        Wc = {Physics, Multidisciplinary},
        Year = {1985},
        Z9 = {6024},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.55.2471}}

@article{Guidelli:2000fy,
        Abstract = {After a bird's eye view of double-layer models of interfaces between metals and aqueous solutions from their very beginning, recent developments are reviewed. The rule of the metal is examined by considering calculations ibr metal clusters and the jellium model, both in vacuo and in contact with model solutions. Integral equation approaches to the solution side of the interfaces are reviewed and compared with Monte Carlo and molecular dynamics simulations of analogous molecular models. Computer simulations of metal-water interfaces (including Car-Parinello simulations) and of ionic solution metal interfaces are considered. Finally, a field-theoretical approach to the double-layer and the treatment of rough electrodes are briefly reviewed. (C) 2000 Elsevier Science Ltd. All rights reserved.},
        Author = {Guidelli, R. and Schmickler, W.},
        Date = {2000},
        Date-Added = {2012-12-10 16:16:34 +0000},
        Date-Modified = {2012-12-10 16:16:34 +0000},
        Doi = {10.1016/S0013-4686(00)00335-2},
        Isi = {WOS:000087352000009},
        Issn = {0013-4686},
        Journal = ea,
        Number = {15-16},
        Pages = {2317--2338},
        Publication-Type = {J},
        Times-Cited = {47},
        Title = {Recent developments in models for the inter-face between a metal and an aqueous solution},
        Volume = {45},
        Year = {2000},
        Z8 = {0},
        Z9 = {47},
        Zb = {2},
        Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0013-4686(00)00335-2}}

@article{Izvekov:2000fv,
        Abstract = {An effective and computationally economical scheme, which unifies density functional description of a metal electronic structure and the classical molecular dynamics description of an electrolyte in contact with the metal, is described. The density functional part of the scheme comprises Car-Parinello and related formalisms. This scheme allows the extension to longer time scale of the simulation of metal-electrolyte interface while keeping fairly good accuracy in the prediction of the metal electronic structure. The numerical scheme is implemented in the relatively simple model of a metal cluster surrounded by an electrolyte. The elementary event of an atom leaving a metal surface as an ion stabilized by solvent molecules has been studied. In particular the potential of mean force of the ion as it dissolves was evaluated. The evolution of the solvation shell of the ion as it leaves the surface is calculated as a further example. (C) 2000 The Electrochemical Society. S0013-4651(00)01-066-1. All rights reserved.},
        Author = {Izvekov, S. and Philpott, M. R. and Eglitis, R. I.},
        Date = {JUN 2000},
        Date-Added = {2012-12-10 16:16:34 +0000},
        Date-Modified = {2012-12-10 16:16:34 +0000},
        Doi = {10.1149/1.1393520},
        Isi = {WOS:000087561800044},
        Issn = {0013-4651},
        Journal = {J. Electrochem. Soc.},
        Month = {Jun},
        Number = {6},
        Pages = {2273--2278},
        Publication-Type = {J},
        Times-Cited = {1},
        Title = {Ab initio simulation of metal cluster surrounded by electrolyte},
        Volume = {147},
        Year = {2000},
        Z8 = {0},
        Z9 = {1},
        Zb = {0},
        Bdsk-Url-1 = {http://dx.doi.org/10.1149/1.1393520}}

@article{KRESSE:1993qf,
        Abstract = {We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ''ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.},
        Author = {KRESSE, G. and HAFNER, J.},
        Date = {NOV 1 1993},
        Date-Added = {2012-12-10 16:16:18 +0000},
        Date-Modified = {2012-12-10 16:16:18 +0000},
        Doi = {10.1103/PhysRevB.48.13115},
        Isi = {WOS:A1993MF90100084},
        Issn = {0163-1829},
        Journal = prb,
        Month = {Nov},
        Number = {17},
        Pages = {13115--13118},
        Publication-Type = {J},
        Times-Cited = {1535},
        Title = {AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS},
        Volume = {48},
        Year = {1993},
        Z8 = {27},
        Z9 = {1550},
        Zb = {13},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.48.13115}}

@article{KRESSE:1993ve,
        Abstract = {We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using sub-space alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.},
        Author = {KRESSE, G. and HAFNER, J.},
        Date = {JAN 1 1993},
        Date-Added = {2012-12-10 16:16:18 +0000},
        Date-Modified = {2012-12-10 16:16:18 +0000},
        Doi = {10.1103/PhysRevB.47.558},
        Isi = {WOS:A1993KH03700082},
        Issn = {0163-1829},
        Journal = prb,
        Month = {Jan},
        Number = {1},
        Pages = {558--561},
        Publication-Type = {J},
        Times-Cited = {6464},
        Title = {ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS},
        Volume = {47},
        Year = {1993},
        Z8 = {130},
        Z9 = {6527},
        Zb = {54},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.47.558}}

@article{KRESSE:1994ul,
        Abstract = {We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal-amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact energy minimization and hence calculation of the exact Hellmann-Feynman forces after each molecular-dynamics step using preconditioned conjugate-gradient techniques, (c) accurate nonlocal pseudopotentials, and (d) Nose dynamics for generating a canonical ensemble. This method gives perfect control of the adiabaticity of the electron-ion ensemble and allows us to perform simulations over more than 30 ps. The computer-generated ensemble describes the structural, dynamic, and electronic properties of liquid and amorphous Ge in very good agreement with experiment. The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. We report a detailed analysis of the local structural properties and their changes induced by an annealing process. The geometrical, bonding, and spectral properties of defects in the disordered tetrahedral network are investigated and compared with experiment.},
        Author = {KRESSE, G. and HAFNER, J.},
        Date = {MAY 15 1994},
        Date-Added = {2012-12-10 16:16:18 +0000},
        Date-Modified = {2012-12-10 16:16:18 +0000},
        Doi = {10.1103/PhysRevB.49.14251},
        Isi = {WOS:A1994NR42300018},
        Issn = {0163-1829},
        Journal = prb,
        Month = {May},
        Number = {20},
        Pages = {14251--14269},
        Publication-Type = {J},
        Times-Cited = {3878},
        Title = {AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM},
        Volume = {49},
        Year = {1994},
        Z8 = {58},
        Z9 = {3909},
        Zb = {17},
        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}}

@article{doi:10.1126/science.1182122,
        Abstract = {Stepped single-crystal surfaces are viewed as models of real catalysts, which consist of small metal particles exposing a large number of low-coordination sites. We found that stepped platinum (Pt) surfaces can undergo extensive and reversible restructuring when exposed to carbon monoxide (CO) at pressures above 0.1 torr. Scanning tunneling microscopy and photoelectron spectroscopy studies under gaseous environments near ambient pressure at room temperature revealed that as the CO surface coverage approaches 100%, the originally flat terraces of (557) and (332) oriented Pt crystals break up into nanometer-sized clusters and revert to the initial morphology after pumping out the CO gas. Density functional theory calculations provide a rationale for the observations whereby the creation of increased concentrations of low-coordination Pt edge sites in the formed nanoclusters relieves the strong CO-CO repulsion in the highly compressed adsorbate film. This restructuring phenomenon has important implications for heterogeneous catalytic reactions.},
        Author = {Tao, Feng and Dag, Sefa and Wang, Lin-Wang and Liu, Zhi and Butcher, Derek R. and Bluhm, Hendrik and Salmeron, Miquel and Somorjai, Gabor A.},
        Date-Added = {2012-10-02 20:18:51 +0000},
        Date-Modified = {2012-10-04 21:56:41 +0000},
        Doi = {10.1126/science.1182122},
        Eprint = {http://www.sciencemag.org/content/327/5967/850.full.pdf},
        Journal = {Science},
        Number = {5967},
        Pages = {850-853},
        Rating = {5},
        Read = {1},
        Title = {Break-Up of Stepped Platinum Catalyst Surfaces by High CO Coverage},
        Url = {http://www.sciencemag.org/content/327/5967/850.abstract},
        Volume = {327},
        Year = {2010},
        Bdsk-Url-1 = {http://www.sciencemag.org/content/327/5967/850.abstract},
        Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1182122}}

@article{0953-8984-16-8-001,
        Abstract = {We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the trends in adsorption energy, geometry, vibrational properties and other parameters derived from the electronic structure of the substrate. The influence of specific changes in our set-up, such as choice of the exchange correlation functional, the choice of pseudopotential, size of the basis set and substrate relaxation, has been carefully evaluated. We found that, while the geometrical and vibrational properties of the adsorbate--substrate complex are calculated with high accuracy, the adsorption energies calculated with the gradient-corrected Perdew--Wang exchange--correlation energies are overestimated. In addition, the calculations tend to favour adsorption sites with higher coordination, resulting in the prediction of the wrong adsorption sites for the Rh, Pt and Cu surfaces (hollow instead of top). The revised Perdew--Burke--Erzernhof functional (RPBE) leads to lower (i.e. more realistic) adsorption energies for transition metals, but to the wrong results for noble metals---for Ag and Au, endothermic adsorption is predicted. The site preference remains the same. We discuss trends in relation to the electronic structure of the substrate across the periodic table, summarizing the state-of-the-art of CO adsorption on close-packed metal surfaces.},
        Author = {Marek Gajdo{\v s} and Andreas Eichler and J{\"u}rgen Hafner},
        Date-Added = {2012-09-17 20:05:54 +0000},
        Date-Modified = {2012-09-17 20:05:54 +0000},
        Journal = {Journal of Physics: Condensed Matter},
        Number = {8},
        Pages = {1141},
        Title = {CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations},
        Url = {http://stacks.iop.org/0953-8984/16/i=8/a=001},
        Volume = {16},
        Year = {2004},
        Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/16/i=8/a=001}}

@article{PhysRevB.39.7441,
        Author = {Daw, Murray S.},
        Date-Added = {2012-09-17 20:02:31 +0000},
        Date-Modified = {2012-09-17 20:02:31 +0000},
        Doi = {10.1103/PhysRevB.39.7441},
        Issue = {11},
        Journal = {Phys. Rev. B},
        Month = {Apr},
        Pages = {7441--7452},
        Publisher = {American Physical Society},
        Title = {Model of metallic cohesion: The embedded-atom method},
        Url = {http://link.aps.org/doi/10.1103/PhysRevB.39.7441},
        Volume = {39},
        Year = {1989},
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        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.39.7441},
        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.39.7441}}

@article{EAM,
        Author = {Foiles, S. M. and Baskes, M. I. and Daw, M. S.},
        Date-Added = {2012-09-17 19:47:39 +0000},
        Date-Modified = {2012-09-17 19:49:04 +0000},
        Journal = {Phys. Rev. B},
        Keywords = {EAM},
        Month = {June},
        Number = {12},
        Pages = {7983-7991},
        Title = {Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys},
        Volume = {33},
        Year = {1986},
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@article{doi:10.1021/jp0665729,
        Author = {Yim, Wai-Leung and Nowitzki, Tobias and Necke, Mandus and Schnars, Hanno and Nickut, Patricia and Biener, J{\"u}rgen and Biener, Monika M. and Zielasek, Volkmar and Al-Shamery, Katharina and Kl{\"u}ner, Thorsten and B{\"a}umer, Marcus},
        Date-Added = {2012-09-06 21:14:21 +0000},
        Date-Modified = {2012-09-06 21:14:21 +0000},
        Doi = {10.1021/jp0665729},
        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0665729},
        Journal = {The Journal of Physical Chemistry C},
        Number = {1},
        Pages = {445-451},
        Title = {Universal Phenomena of CO Adsorption on Gold Surfaces with Low-Coordinated Sites},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp0665729},
        Volume = {111},
        Year = {2007},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0665729},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0665729}}

@article{Straub,
        Author = {John E. Straub and Martin Karplus},
        Date-Added = {2012-08-30 21:54:17 +0000},
        Date-Modified = {2012-08-30 21:54:59 +0000},
        Journal = {Chemical Physics},
        Keywords = {CO and model},
        Month = {June},
        Pages = {221-248},
        Title = {Molecular Dynamics Study of the Photodissociation of Carbon Monoxide from Myoglobin: Ligand Dynamics in the first 10 ps},
        Volume = {158},
        Year = {1991},
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@article{Yeo,
        Abstract = {Single crystal adsorption calorimetry was applied to investigate the heats of adsorption of CO and oxygen and the reaction heats for the CO oxidation process on Pt􏰊111􏰋 at room temperature. Both sticking probabilities and heats of adsorption for CO and oxygen are presented as a function of coverage. These results are used to interpret the subsequent measurements taken for the CO oxidation process on the same surface. The initial heats of adsorption of CO and oxygen on Pt􏰊111􏰋 are 180􏰛8 and 339􏰛32 kJ/mol, respectively. In addition the pairwise lateral repulsive interaction between CO molecules in a 􏰔􏰜3􏰙􏰜3􏰈R30$\,^{\circ}$ ordered layer at 􏰒􏰚1/3 is found to be 4 kJ/mol. A detailed Monte Carlo modeling of the dissociative adsorption and sticking probability of oxygen on Pt􏰊111􏰋 is performed. The initial rapid fall in heat is attributed to adsorption on defect sites, and subsequent adsorption on the planar 􏰊111􏰋 surface proceeds with a third neighbor interaction energy between the oxygen adatoms 􏰓3􏰌22 kJ/mol. When gaseous CO reacts with preadsorbed oxygen adatoms, the CO2 produced has an excess energy of 16􏰛8 kJ/mol. {\copyright} 1997 American Institute of Physics. 􏰎S0021-9606􏰔97􏰈02601-9􏰉},
        Author = {Y. Y. Yeo and L. Vattuone and D. A. King},
        Date-Added = {2012-08-30 21:41:16 +0000},
        Date-Modified = {2012-08-30 21:53:19 +0000},
        Journal = {J. Chem. Phys.},
        Keywords = {Calorimetry and CO and Platinum and 111 and Adsorption},
        Month = {January},
        Pages = {392-402},
        Title = {Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}},
        Volume = {106},
        Year = {1997},
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@article{Feibelman:2001,
        Abstract = {Notwithstanding half a dozen theoretical publications, well-converged density- functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.},
        Author = {P. J. Feibelman and et al.},
        Date-Added = {2012-08-30 20:46:42 +0000},
        Date-Modified = {2012-12-13 20:08:45 +0000},
        Journal = {J. Phys. Chem. B},
        Keywords = {CO and Platinum},
        Pages = {4018-4025},
        Title = {The CO/Pt(111) Puzzle},
        Volume = {105},
        Year = {2001},
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@article{Kelemen:1979,
        Abstract = {The desorption of CO from clean Pt(lll) and (loo), and from the same surfaces with par- tial overlayers of sulfur, was studied by Thermal Desorption Spectroscopy. The method of desorption rate isotherms was employed for data analysis. The desorption of CO from the (Ill) surface and both surfaces with ordered sulfur overlayers can be described as a first order process with coverage dependent activation energies. The desorption of CO from the clean Pt(100) surface is complicated by the dynamic interaction of the molecule with a thermally activated change of platinum surface structure. On both platinum faces surface sulfur decreases the initial binding energy of CO. As the CO concentration increases, its binding energy decreases very rapidly. This is due to a repulsive interaction which exists between co-adsorbed species.},
        Author = {S.R. Kelemen and T.E. Fischer and J.A. Schwarz},
        Date-Added = {2012-08-30 19:49:26 +0000},
        Date-Modified = {2012-12-13 20:03:25 +0000},
        Journal = {Surface Science},
        Keywords = {Platinum and CO},
        Pages = {440-450},
        Rating = {5},
        Read = {1},
        Title = {The Binding Energy of CO on Clean and Sulfur Covered Platinum Surfaces},
        Year = {1979},
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Revision:	3811
Committed:	Thu Dec 13 22:42:37 2012 UTC (11 years, 6 months ago) by jmichalk
File size:	85374 byte(s)
Log Message:	Working on simulation methodology, specifically cross interactions and the simulation protocol