trunk/nanoglass/nanoglass.bib


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@misc{COOPER:1977lr,
        Author = {COOPER, F},
        Date-Added = {2007-09-25 11:23:59 -0400},
        Date-Modified = {2007-09-25 11:24:05 -0400},
        Note = {International Journal of Heat and Mass Transfer},
        Pages = {991-993},
        Title = {HEAT-TRANSFER FROM A SPHERE TO AN INFINITE MEDIUM},
        Volume = {20},
        Year = {1977}}

@article{Kob:1999fk,
        Abstract = {After a brief introduction to the dynamics of supercooled liquids, we discuss some of the advantages and drawbacks of computer simulations of such systems. Subsequently we present the results of computer simulations in which the dynamics of a fragile glass former, a binary Lennard-Jones system, is compared to that of a strong glass former, SiO$_{2}$. This comparison gives evidence that the reason for the different temperature dependences of these two types of glass former lies in the transport mechanism for the particles in the vicinity of T$_{c}$, the critical temperature of mode-coupling theory. Whereas that for the fragile glass former is described very well by the ideal version of mode-coupling theory, that for the strong glass former is dominated by activated processes. In the last part of the article we review some simulations of glass formers in which the dynamics below the glass transition temperature was investigated. We show that such simulations might help to establish a connection between systems with self-generated disorder (e.g. structural glasses) and quenched disorder (e.g. spin glasses). },
        Author = {Walter Kob},
        Date-Added = {2007-02-07 14:14:59 -0500},
        Date-Modified = {2007-02-07 14:14:59 -0500},
        Journal = {Journal of Physics: Condensed Matter},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Kob/1999.pdf},
        Number = {10},
        Pages = {R85-R115},
        Title = {Computer simulations of supercooled liquids and glasses},
        Url = {http://stacks.iop.org/0953-8984/11/R85},
        Volume = {11},
        Year = {1999}}

@article{PhysRevB.61.5771,
        Author = {Soler, Jos\'e M. and Beltr\'an, Marcela R. and Michaelian, Karo and Garz\'on, Ignacio L. and Ordej\'on, Pablo and S\'anchez-Portal, Daniel and Artacho, Emilio},
        Date-Added = {2007-02-05 16:34:03 -0500},
        Date-Modified = {2007-02-05 16:34:43 -0500},
        Doi = {10.1103/PhysRevB.61.5771},
        Journal = {Phys. Rev. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Soler/2000.pdf},
        Month = {Feb},
        Number = {8},
        Numpages = {9},
        Pages = {5771--5780},
        Publisher = {American Physical Society},
        Title = {Metallic bonding and cluster structure},
        Volume = {61},
        Year = {2000}}

@article{0953-8984-14-26-101,
        Abstract = {We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure. },
        Author = {D Y Sun and X G Gong},
        Date-Added = {2007-02-05 16:29:44 -0500},
        Date-Modified = {2007-02-05 16:30:04 -0500},
        Journal = {Journal of Physics: Condensed Matter},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Sun/2002.pdf},
        Number = {26},
        Pages = {L487-L493},
        Title = {A new constant-pressure molecular dynamics method for finite systems},
        Url = {http://stacks.iop.org/0953-8984/14/L487},
        Volume = {14},
        Year = {2002}}

@article{luo:145502,
        Author = {W. K. Luo and H. W. Sheng and F. M. Alamgir and J. M. Bai and J. H. He and E. Ma},
        Date-Added = {2007-01-08 14:00:22 -0500},
        Date-Modified = {2007-01-08 14:01:09 -0500},
        Eid = {145502},
        Journal = {Physical Review Letters},
        Keywords = {silver alloys; nickel alloys; noncrystalline structure; quasicrystals; EXAFS; XANES; Monte Carlo methods},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Luo/2004.pdf},
        Number = {14},
        Numpages = {4},
        Pages = {145502},
        Publisher = {APS},
        Title = {Icosahedral Short-Range Order in Amorphous Alloys},
        Url = {http://link.aps.org/abstract/PRL/v92/e145502},
        Volume = {92},
        Year = {2004}}

@article{HuangS.-P._jp0204206,
        Affiliation = {Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208},
        Author = {Huang, S.-P. and Balbuena, P.B.},
        Date-Added = {2007-01-08 12:42:05 -0500},
        Date-Modified = {2007-01-08 12:42:24 -0500},
        Issn = {1520-6106},
        Journal = {Journal of Physical Chemistry B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Huang/2002.pdf},
        Number = {29},
        Pages = {7225-7236},
        Title = {Melting of Bimetallic Cu-Ni Nanoclusters},
        Url = {http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp0204206},
        Volume = {106},
        Year = {2002}}

@article{Ju:2005qy,
        Address = {National Center for High-Performance Computing, No. 21, Nan-Ke 3rd Road, Hsin-Shi, Tainan, Taiwan, Republic of China},
        Author = {Ju, S. -P. and Lo, Y. -C. and Sun, S. -J. and Chang, J. -G.},
        Date-Added = {2007-01-03 18:29:53 -0500},
        Date-Modified = {2007-01-03 18:30:58 -0500},
        Isbn = {1520-6106},
        Ja = {J. Phys. Chem. B},
        Jo = {Journal of Physical Chemistry B},
        Journal = {Journal of Physical Chemistry B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Ju/2005.pdf},
        Number = {44},
        Pages = {20805--20809},
        Title = {Investigation on the Structural Variation of Co-Cu Nanoparticles during the Annealing Process},
        Ty = {JOUR},
        Url = {http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp052803k},
        Volume = {109},
        Year = {2005}}

@article{luo:131927,
        Author = {W. K. Luo and H. W. Sheng and E. Ma},
        Date-Added = {2007-01-03 18:15:55 -0500},
        Date-Modified = {2007-01-03 18:16:25 -0500},
        Eid = {131927},
        Journal = {Applied Physics Letters},
        Keywords = {molecular dynamics method; amorphous state; alloys},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Luo/2006.pdf},
        Number = {13},
        Numpages = {3},
        Pages = {131927},
        Publisher = {AIP},
        Title = {Pair correlation functions and structural building schemes in amorphous alloys},
        Url = {http://link.aip.org/link/?APL/89/131927/1},
        Volume = {89},
        Year = {2006}}

@article{PhysRevLett.89.075507,
        Author = {Schenk, T. and Holland-Moritz, D. and Simonet, V. and Bellissent, R. and Herlach, D. M.},
        Date-Added = {2007-01-03 18:07:34 -0500},
        Date-Modified = {2007-01-03 18:07:58 -0500},
        Doi = {10.1103/PhysRevLett.89.075507},
        Journal = {Phys. Rev. Lett.},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Schenk/2002.pdf},
        Month = {Jul},
        Number = {7},
        Numpages = {4},
        Pages = {075507},
        Publisher = {American Physical Society},
        Title = {Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts},
        Volume = {89},
        Year = {2002}}

@article{Ma:2005fk,
        Abstract = {The development and understanding of alloys is one of the most important themes of physical metallurgy. Over the past four decades, the progress in modern processing techniques has enabled researchers to artificially create an increasing number of new alloys in systems that are immiscible in thermodynamic equilibrium. This possibility of alloying elements between which no alloys exist in nature offers exciting opportunities for many physics, chemistry, and materials science endeavors. One of the obvious questions that needs to be answered is exactly what kind of alloys have been, and can be, obtained in these systems with positive heat of mixing, in terms of the uniformity, the presence of short-to-medium range chemical and topological order/clustering, and the energy state of the new alloy phases. This issue was not adequately addressed before because, until recent years, simple diffraction measurements constituted the main method for the characterization of the alloys produced. In this article, we survey the alloys created in binary systems with positive heat of mixing. Our emphasis is on a systematic examination of the atomic-level structure, and calorimetric determination of the positive enthalpy of mixing, of several model binary alloys created between immiscible elements, covering both amorphous and crystalline solid solutions. Vapor-deposited alloys will be our primary focus, but alloys prepared via other processing routes or modeled in computer simulations will also be discussed. The experimental characterization results recently obtained using local environment probes will be reviewed, together with the insight gained through computer atomistic simulations. The local structures uncovered will be correlated directly with the thermodynamic properties. A full account of the thermodynamic and kinetic aspects of the phase selection and the details of the transformation mechanisms involved, on the other hand, is a much broader subject to be dealt with in a separate review.},
        Author = {Ma, E.},
        Date-Added = {2007-01-03 18:04:41 -0500},
        Date-Modified = {2007-01-03 18:05:19 -0500},
        Journal = {Progress in Materials Science},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Ma/2005a.pdf},
        Number = {4},
        Pages = {413--509},
        Title = {Alloys created between immiscible elements},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TX1-4DDXN29-1/2/c79892bfea1714067d887cb627ada223},
        Volume = {50},
        Year = {2005}}

@article{2003RvMP...75..237F,
        Adsnote = {Provided by the Smithsonian/NASA Astrophysics Data System},
        Adsurl = {http://adsabs.harvard.edu/cgi-bin/nph-bib_query?bibcode=2003RvMP...75..237F&db_key=PHY},
        Author = {{Faupel}, F. and {Frank}, W. and {Macht}, M.-P. and {Mehrer}, H. and {Naundorf}, V. and {R{\"a}tzke}, K. and {Schober}, H.~R. and {Sharma}, S.~K. and {Teichler}, H.},
        Date-Added = {2007-01-03 17:57:24 -0500},
        Date-Modified = {2007-01-03 17:57:24 -0500},
        Doi = {10.1103/RevModPhys.75.237},
        Journal = {Reviews of Modern Physics},
        Month = feb,
        Pages = {237-280},
        Title = {{Diffusion in metallic glasses and supercooled melts}},
        Volume = 75,
        Year = 2003}

@article{KLEMENT:1960lr,
        Annote = {10.1038/187869b0},
        Author = {KLEMENT, W. , and WILLENS, R. H. and DUWEZ, POL},
        Date-Added = {2007-01-03 17:55:00 -0500},
        Date-Modified = {2007-01-03 17:55:00 -0500},
        Journal = {Nature},
        M3 = {10.1038/187869b0},
        Number = {4740},
        Pages = {869--870},
        Title = {Non-crystalline Structure in Solidified Gold-Silicon Alloys},
        Ty = {JOUR},
        Url = {http://dx.doi.org/10.1038/187869b0},
        Volume = {187},
        Year = {1960}}

@article{Buffat:1976yq,
        Author = {Ph. Buffat and J-P. Borel},
        Date-Added = {2007-01-03 17:50:30 -0500},
        Date-Modified = {2007-01-03 17:50:30 -0500},
        Journal = {Phys. Rev. A},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Buffat/1976.pdf},
        Pages = {2287--2298},
        Title = {Size effect on the melting temperature of gold particles},
        Volume = {13},
        Year = {1976}}

@article{De:1996ta,
        Author = {G. De and M. Gusso and L. Tapfer and M. Catalano and F. Gonella and G. Mattei and P. Mazzoldi and G. Battaglin},
        Date-Added = {2007-01-03 17:50:04 -0500},
        Date-Modified = {2007-01-03 17:50:04 -0500},
        Journal = {Journal of Applied Physics},
        Keywords = {COMPOSITE MATERIALS; SILVER; COPPER; SOLID CLUSTERS; SOL&#150;GEL PROCESS; THIN FILMS; SILICA; ABSORPTION SPECTRA; RBS; XRD; TEM},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/De/1996a.pdf},
        Number = {12},
        Pages = {6734-6739},
        Publisher = {AIP},
        Title = {Annealing behavior of silver, copper, and silver--copper nanoclusters in a silica matrix synthesized by the sol-gel technique},
        Url = {http://link.aip.org/link/?JAP/80/6734/1},
        Volume = {80},
        Year = {1996}}

@article{Mazzone:1997pe,
        Author = {G Mazzone and V Rosato},
        Date-Added = {2007-01-03 17:49:53 -0500},
        Date-Modified = {2007-01-03 17:49:53 -0500},
        Journal = {Phys. Rev. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Mazzone/1997.pdf},
        Number = {2},
        Pages = {837-842},
        Title = {Molecular-dynamics calculations of thermodynamics properties of metastable alloys},
        Volume = {55},
        Year = {1997}}

@article{Sheng:2002jo,
        Author = {Sheng, H. W. and Wilde, G. and Ma, E.},
        Date-Added = {2007-01-03 17:48:54 -0500},
        Date-Modified = {2007-01-03 17:48:54 -0500},
        Journal = {Acta Materialia},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Sheng/2002a.pdf},
        Number = {3},
        Pages = {475-488},
        Title = {The competing crystalline and amorphous solid solutions in the Ag-Cu system},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TW8-44W338F-3/2/3749f32cf6b1a4f8ebea936d508c9f87},
        Volume = {50},
        Year = {2002}}

@article{najafabadi:3144,
        Author = {R. Najafabadi and D. J. Srolovitz and E. Ma and M. Atzmon},
        Date-Added = {2007-01-03 17:48:54 -0500},
        Date-Modified = {2007-01-03 17:48:54 -0500},
        Journal = {Journal of Applied Physics},
        Keywords = {SILVER ALLOYS; COPPER ALLOYS; THERMODYNAMIC PROPERTIES; PHASE DIAGRAMS; COMPUTERIZED SIMULATION; CALORIMETRY; BINARY ALLOY SYSTEMS; FORMATION FREE ENTHALPY; LATTICE PARAMETERS; METASTABLE PHASES},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Najafabadi/1993.pdf},
        Number = {5},
        Pages = {3144-3149},
        Publisher = {AIP},
        Title = {Thermodynamic properties of metastable Ag-Cu alloys},
        Url = {http://link.aip.org/link/?JAP/74/3144/1},
        Volume = {74},
        Year = {1993}}

@article{duwez:1136,
        Author = {Pol Duwez and R. H. Willens and W. Klement and Jr},
        Date-Added = {2007-01-03 17:48:02 -0500},
        Date-Modified = {2007-01-03 17:48:02 -0500},
        Journal = {Journal of Applied Physics},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Duwez/1960.pdf},
        Number = {6},
        Pages = {1136-1137},
        Publisher = {AIP},
        Title = {Continuous Series of Metastable Solid Solutions in Silver-Copper Alloys},
        Url = {http://link.aip.org/link/?JAP/31/1136/2},
        Volume = {31},
        Year = {1960}}

@article{Banhart:1992sv,
        Author = {J Banhart and H Ebert and R Kuentzler and J Voitl\"{a}nder},
        Date-Added = {2007-01-03 17:48:02 -0500},
        Date-Modified = {2007-01-03 17:48:02 -0500},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Banhart/1992.pdf},
        Number = {16},
        Pages = {9968-9975},
        Title = {Electronic properties of single-phased metastable Ag-Cu alloys},
        Volume = {46},
        Year = {1992}}

@article{PhysRevB.67.155409,
        Author = {Gaudry, M. and Cottancin, E. and Pellarin, M. and Lerm\'e, J. and Arnaud, L. and Huntzinger, J. R. and Vialle, J. L. and Broyer, M. and Rousset, J. L. and Treilleux, M. and M\'elinon, P.},
        Date-Added = {2007-01-03 12:01:53 -0500},
        Date-Modified = {2007-01-03 12:02:14 -0500},
        Doi = {10.1103/PhysRevB.67.155409},
        Journal = {Phys. Rev. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Gaudry/2003.pdf},
        Month = {Apr},
        Number = {15},
        Numpages = {10},
        Pages = {155409},
        Publisher = {American Physical Society},
        Title = {Size and composition dependence in the optical properties of mixed (transition metal/noble metal) embedded clusters},
        Volume = {67},
        Year = {2003}}

@article{rapallo:194308,
        Author = {Arnaldo Rapallo and Giulia Rossi and Riccardo Ferrando and Alessandro Fortunelli and Benjamin C. Curley and Lesley D. Lloyd and Gary M. Tarbuck and Roy L. Johnston},
        Date-Added = {2006-12-30 15:20:37 -0500},
        Date-Modified = {2006-12-30 15:21:44 -0500},
        Eid = {194308},
        Journal = {The Journal of Chemical Physics},
        Keywords = {genetic algorithms; metal clusters; nanostructured materials; surface segregation; surface composition; optimisation; silver alloys; copper alloys; gold alloys; nickel alloys; chemical analysis},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Rapallo/2005.pdf},
        Number = {19},
        Numpages = {13},
        Pages = {194308},
        Publisher = {AIP},
        Title = {Global optimization of bimetallic cluster structures. I. Size-mismatched Ag--Cu, Ag--Ni, and Au--Cu systems},
        Url = {http://link.aip.org/link/?JCP/122/194308/1},
        Volume = {122},
        Year = {2005}}

@article{cheng:064117,
        Author = {Daojian Cheng and Shiping Huang and Wenchuan Wang},
        Date-Added = {2006-12-30 15:19:11 -0500},
        Date-Modified = {2006-12-30 15:19:21 -0500},
        Eid = {064117},
        Journal = {Physical Review B (Condensed Matter and Materials Physics)},
        Keywords = {copper alloys; gold alloys; metal clusters; melting; melting point; Monte Carlo methods; tight-binding calculations; specific heat; bond lengths; fluctuations; deformation; doping; surface segregation},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Cheng/2006.pdf},
        Number = {6},
        Numpages = {11},
        Pages = {064117},
        Publisher = {APS},
        Title = {Thermal behavior of core-shell and three-shell layered clusters: Melting of Cu[sub 1]Au[sub 54] and Cu[sub 12]Au[sub 43]},
        Url = {http://link.aps.org/abstract/PRB/v74/e064117},
        Volume = {74},
        Year = {2006}}

@article{rossi:105503,
        Author = {G. Rossi and A. Rapallo and C. Mottet and A. Fortunelli and F. Baletto and R. Ferrando},
        Date-Added = {2006-12-30 15:12:42 -0500},
        Date-Modified = {2006-12-30 15:13:00 -0500},
        Eid = {105503},
        Journal = {Physical Review Letters},
        Keywords = {metal clusters; nanoparticles; genetic algorithms; density functional theory; molecular dynamics method; potential energy functions; thermal stability; silver; nickel; copper; melting point; energy gap},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Rossi/2004.pdf},
        Number = {10},
        Numpages = {4},
        Pages = {105503},
        Publisher = {APS},
        Title = {Magic Polyicosahedral Core-Shell Clusters},
        Url = {http://link.aps.org/abstract/PRL/v93/e105503},
        Volume = {93},
        Year = {2004}}

@article{Hu:2005lr,
        Author = {Wangyu Hu and Shifang Xiao and Jianyu Yang and Zhi Zhang},
        Date-Added = {2006-12-30 15:06:16 -0500},
        Date-Modified = {2006-12-30 15:06:29 -0500},
        Journal = {The European Physical Journal B - Condensed Matter and Complex Systems},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Hu/2005.pdf},
        M3 = {10.1140/epjb/e2005-00210-8},
        Number = {4},
        Pages = {547--554},
        Title = {Melting evolution and diffusion behavior of vanadium nanoparticles},
        Ty = {JOUR},
        Url = {http://dx.doi.org/10.1140/epjb/e2005-00210-8},
        Volume = {V45},
        Year = {2005}}

@article{calvo:125414,
        Author = {F. Calvo and J. P. K. Doye},
        Date-Added = {2006-12-27 11:36:45 -0500},
        Date-Modified = {2006-12-27 11:37:02 -0500},
        Eid = {125414},
        Journal = {Physical Review B (Condensed Matter and Materials Physics)},
        Keywords = {metal clusters; nanostructured materials; phase diagrams; free energy; high-pressure effects},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Calvo/2004.pdf},
        Number = {12},
        Numpages = {6},
        Pages = {125414},
        Publisher = {APS},
        Title = {Pressure effects on the structure of nanoclusters},
        Url = {http://link.aps.org/abstract/PRB/v69/e125414},
        Volume = {69},
        Year = {2004}}

@article{Baltazar:2006lr,
        Abstract = {A compilation and an implementation of different methodologies to simulate NPT ensembles on finite systems is presented. In general, the methods discussed can be classified in two different groups depending on how the external pressure is applied to the system. The first approach is based on including the pressure with its conjugate thermodynamical variable, the volume, in the Lagrangian of the system. For this group four different volume definitions were considered and we assess their validity by studying the structural properties of small systems as function of pressure. In particular, we focus on the stability of the C60 molecule as well as the amorphization process of a diamond-like cluster under pressure. In the second group, the finite system (C60) is embedded in a classical fluid which serves as a pressure reservoir. We take the latter method as reference because it is closest to the experimental situation. The difficulties and the regimes where these methods can be used are also discussed.},
        Author = {Baltazar, S. E. and Romero, A. H. and Rodriguez-Lopez, J. L. and Terrones, H. and Martonak, R.},
        Date-Added = {2006-12-14 16:25:59 -0500},
        Date-Modified = {2006-12-14 16:28:08 -0500},
        Journal = {Computational Materials Science},
        Keywords = {High pressures, Finite systems, Volume, Molecular dynamics},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Baltazar/2006a.pdf},
        Number = {4},
        Pages = {526--536},
        Title = {Assessment of isobaric-isothermal (NPT) simulations for finite systems},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TWM-4J72YTH-1/2/47e99bb33e4cf899d96bcf83966fc4be},
        Volume = {37},
        Year = {2006}}

@article{Kohanoff:2005,
        Author = {Kohanoff, J and Caro, A and Finnis, MW},
        Date = {SEP 5},
        Date-Added = {2006-12-14 16:21:21 -0500},
        Date-Modified = {2006-12-14 16:21:59 -0500},
        Journal = CHEMPHYSCHEM,
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Kohanoff/2005.pdf},
        Number = 9,
        Pages = {1848 - 1852},
        Title = {An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters},
        Volume = 6,
        Year = 2005}

@article{0953-8984-18-39-037,
        Abstract = {We report a classical molecular dynamics isothermal\&ndash;isobaric ensemble ( NPT ) implementation for the simulation of pressure effects on finite systems. The method is based on calculating the enclosed surface area by means of the Delauney triangulation method, which results in a fairly accurate description of the surface and the system volume. The external pressure is applied to the system by external forces acting on the triangulated surface covering the nanostructure. Pressure is exerted perpendicularly to every one of the Delauney triangles, by equally distributing the force to every corner of a triangle. We applied the method to finite single wall capped carbon nanotubes (SWCNTs) with different chiralities and different tube lengths ranging from 4~nm up to 30~nm. Pressure effects are studied as a function of the radii and the nanotube length, as well as as a function of temperature. Our results are in very good agreement when compared with both experimental and other theoretical results. },
        Author = {S E Baltazar and A H Romero and J L Rodr\'{i}guez-L\'{o}pez and R Marto\&ncaron;\'{a}k},
        Date-Added = {2006-12-14 15:23:48 -0500},
        Date-Modified = {2006-12-14 15:24:04 -0500},
        Journal = {Journal of Physics: Condensed Matter},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Baltazar/2006.pdf},
        Number = {39},
        Pages = {9119-9128},
        Title = {Finite single wall capped carbon nanotubes under hydrostatic pressure},
        Url = {http://stacks.iop.org/0953-8984/18/9119},
        Volume = {18},
        Year = {2006}}

@article{PhysRevB.63.193412,
        Author = {Sun, D. Y. and Gong, X. G. and Wang, Xiao-Qian},
        Date-Added = {2006-12-14 15:08:18 -0500},
        Date-Modified = {2006-12-14 15:08:57 -0500},
        Doi = {10.1103/PhysRevB.63.193412},
        Journal = {Phys. Rev. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Sun/2001.pdf},
        Month = {May},
        Number = {19},
        Numpages = {4},
        Pages = {193412},
        Publisher = {American Physical Society},
        Title = {Soft and hard shells in metallic nanocrystals},
        Volume = {63},
        Year = {2001}}

@book{Leach:1996kx,
        Author = {Andrew R. Leach},
        Date-Added = {2006-11-29 19:03:23 -0500},
        Date-Modified = {2006-11-29 19:04:50 -0500},
        Publisher = {Addison-Wesley Pub. Co.},
        Title = {Molecular Modelling: Principles and Applications},
        Year = {1996}}

@article{Qi99,
        Author = {Y. Qi and T. \c{C}a\v{g}in and Y. Kimura and W.~A. {Goddard III}},
        Journal = {Phys. Rev. B},
        Number = 5,
        Pages = {3527-3533},
        Title = {Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: {C}u-{A}g and {C}u-{N}i},
        Volume = 59,
        Year = {1999}}

@article{Chen90,
        Author = {A.~P. Sutton and J. Chen},
        Journal = {Phil. Mag. Lett.},
        Pages = {139-146},
        Title = {Long-Range Finnis Sinclair Potentials},
        Volume = 61,
        Year = {1990}}

@article{Meineke:2004uq,
        Author = {Meineke, Matthew A. and Vardeman II, Charles F. and Teng Lin and Christopher J. Fennell and J. Daniel Gezelter},
        Date-Added = {2006-11-27 18:09:52 -0500},
        Date-Modified = {2006-11-27 18:14:55 -0500},
        Journal = {J. Comp Chem},
        Number = {3},
        Pages = {252-271},
        Title = {{OOPSE:} An object-oriented parallel simulation engine for molecular dynamics},
        Volume = {26},
        Year = {2005}}

@book{asmvol3,
        Date-Added = {2006-11-27 14:49:12 -0500},
        Date-Modified = {2006-11-27 17:55:25 -0500},
        Publisher = {ASM},
        Title = {ASM Handbook Volume 03: Alloy Phase Diagrams},
        Year = {1992}}

@article{swygenhoven:1652,
        Author = {H. Van Swygenhoven and A. Caro},
        Date-Added = {2006-11-16 18:15:30 -0500},
        Date-Modified = {2006-11-16 18:15:59 -0500},
        Journal = {Applied Physics Letters},
        Keywords = {nickel; plastic deformation; grain size; slip; molecular dynamics method; nanostructured materials},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Swygenhoven/1997.pdf},
        Number = {12},
        Pages = {1652-1654},
        Publisher = {AIP},
        Title = {Plastic behavior of nanophase Ni: A molecular dynamics computer simulation},
        Url = {http://link.aip.org/link/?APL/71/1652/1},
        Volume = {71},
        Year = {1997}}

@article{xiao:184504,
        Author = {Shifang Xiao and Wangyu Hu and Jianyu Yang},
        Date-Added = {2006-11-16 18:06:31 -0500},
        Date-Modified = {2006-11-16 18:08:16 -0500},
        Eid = {184504},
        Journal = {The Journal of Chemical Physics},
        Keywords = {silver; melting point; grain size; nanostructured materials; amorphous state; grain boundaries; computational geometry; molecular dynamics method},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Xiao/2006.pdf},
        Number = {18},
        Numpages = {4},
        Pages = {184504},
        Publisher = {AIP},
        Title = {Melting temperature: From nanocrystalline to amorphous phase},
        Url = {http://link.aip.org/link/?JCP/125/184504/1},
        Volume = {125},
        Year = {2006}}

@article{Chen:2004ec,
        Abstract = {Thermodynamic and structural properties of supercooled nanoclusters are of considerable interest. A numerical study of a gold nanocluster with 2112 atoms based on molecular dynamics simulation demonstrates how the cooling conditions affect the microstructures of nanoclusters. Structural parameters like pair correlation function, pair analysis and bond orientation-order parameters are used to investigate the structure transition of an Au nanocluster. The result shows that an Au nanocluster will evolve into a different microstructure under different cooling processes. At a cooling rate of 1.5625 $\times$ 10$^{13}$\&thinsp;K\&thinsp;s$^{\&minus;1}$, the nanocluster forms an amorphous type structure. At a lower cooling rate of 1.5625 $\times$ 10$^{12}$\&thinsp;K\&thinsp;s$^{\&minus;1}$, the system transforms from a supercooled liquid into a crystal-like structure. By looking into the bonded pairs within the cluster, the rearrangement of the Au nanocluster should be responsible for the structural evolution. },
        Author = {Ying Chen and Xiufang Bian and Jingxiang Zhang and Yanning Zhang and Li Wang},
        Date-Added = {2006-09-25 12:21:05 -0400},
        Date-Modified = {2006-09-25 12:21:05 -0400},
        Journal = {Modelling and Simulation in Materials Science and Engineering},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Chen/2004.pdf},
        Number = {3},
        Pages = {373-379},
        Title = {Structure and dynamics of gold nanocluster under cooling conditions},
        Url = {http://stacks.iop.org/0965-0393/12/373},
        Volume = {12},
        Year = {2004}}

@article{HuM._jp020581+,
        Author = {Hu, M. and Hartland, G.V.},
        Date-Added = {2006-09-24 23:11:31 -0400},
        Date-Modified = {2006-09-24 23:11:44 -0400},
        Journal = {Journal of Physical Chemistry B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/jp020581+.pdf},
        Number = {28},
        Pages = {7029-7033},
        Title = {Heat Dissipation for {A}u Particles in Aqueous Solution: Relaxation Time versus Size},
        Url = {http://dx.doi.org/10.1021/jp020581+},
        Volume = {106},
        Year = {2002}}

@article{plech:195423,
        Author = {A. Plech and V. Kotaidis and S. Gresillon and C. Dahmen and G. von Plessen},
        Date-Added = {2006-09-24 23:08:07 -0400},
        Date-Modified = {2006-09-24 23:08:28 -0400},
        Eid = {195423},
        Journal = {Physical Review B (Condensed Matter and Materials Physics)},
        Keywords = {gold; laser materials processing; melting; nanoparticles; time resolved spectra; X-ray scattering; lattice dynamics; high-speed optical techniques; cooling; thermal resistance; thermal conductivity; long-range order},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_70_195423.pdf},
        Number = {19},
        Numpages = {7},
        Pages = {195423},
        Publisher = {APS},
        Title = {Laser-induced heating and melting of gold nanoparticles studied by time-resolved x-ray scattering},
        Url = {http://link.aps.org/abstract/PRB/v70/e195423},
        Volume = {70},
        Year = {2004}}

@article{kotaidis:184702,
        Author = {V. Kotaidis and C. Dahmen and G. von Plessen and F. Springer and A. Plech},
        Date-Added = {2006-09-24 23:05:26 -0400},
        Date-Modified = {2006-09-24 23:05:56 -0400},
        Eid = {184702},
        Journal = {The Journal of Chemical Physics},
        Keywords = {gold; nanoparticles; water; laser beam effects; surface collisions; bubbles; evaporation; X-ray scattering},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/JChemPhys_124_184702.pdf},
        Number = {18},
        Numpages = {7},
        Pages = {184702},
        Publisher = {AIP},
        Title = {Excitation of nanoscale vapor bubbles at the surface of gold nanoparticles in water},
        Url = {http://link.aip.org/link/?JCP/124/184702/1},
        Volume = {124},
        Year = {2006}}

@article{wolde:9932,
        Author = {Pieter Rein ten Wolde and Maria J. Ruiz-Montero and Daan Frenkel},
        Date-Added = {2006-09-24 22:52:41 -0400},
        Date-Modified = {2006-09-24 22:53:14 -0400},
        Journal = {The Journal of Chemical Physics},
        Keywords = {NUCLEATION; CRYSTALLIZATION; LENNARD&#150;JONES POTENTIAL; COMPUTERIZED SIMULATION; FCC LATTICES; BCC LATTICES; CRITICAL SIZE; ORDER PARAMETERS; SOLID&#150;FLUID INTERFACES; MOLECULAR DYNAMICS CALCULATIONS; REACTION RATES},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/JChemPhys_104_99320.pdf},
        Number = {24},
        Pages = {9932-9947},
        Publisher = {AIP},
        Title = {Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling},
        Url = {http://link.aip.org/link/?JCP/104/9932/1},
        Volume = {104},
        Year = {1996}}

@article{ShibataT._ja026764r,
        Author = {Shibata, T. and Bunker, B.A. and Zhang, Z. and Meisel, D. and Vardeman, C.F. and Gezelter, J.D.},
        Date-Added = {2006-09-24 22:35:30 -0400},
        Date-Modified = {2006-09-24 22:36:31 -0400},
        Journal = {Journal of the American Chemical Society},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/ja026764r.pdf},
        Number = {40},
        Pages = {11989-11996},
        Title = {Size-Dependent Spontaneous Alloying of Au-Ag Nanoparticles},
        Url = {http://dx.doi.org/10.1021/ja026764r},
        Volume = {124},
        Year = {2002}}

@article{qian:4514,
        Author = {J. Qian and R. Hentschke and A. Heuer},
        Date-Added = {2006-09-24 22:06:58 -0400},
        Date-Modified = {2006-09-24 22:07:28 -0400},
        Journal = {The Journal of Chemical Physics},
        Keywords = {organic compounds; molecular dynamics method; molecular reorientation; glass},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/JChemPhys_110_4514.pdf},
        Number = {9},
        Pages = {4514-4522},
        Publisher = {AIP},
        Title = {Dynamic heterogeneities of translational and rotational motion of a molecular glass former from computer simulations},
        Url = {http://link.aip.org/link/?JCP/110/4514/1},
        Volume = {110},
        Year = {1999}}

@article{garrison:041501,
        Author = {Barbara J. Garrison and Tatiana E. Itina and Leonid V. Zhigilei},
        Date-Added = {2006-09-23 18:10:42 -0400},
        Date-Modified = {2006-09-23 18:11:23 -0400},
        Eid = {041501},
        Journal = {Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)},
        Keywords = {laser ablation; nucleation; molecular dynamics method; digital simulation; enthalpy},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevE_68_041501.pdf},
        Number = {4},
        Numpages = {4},
        Pages = {041501},
        Publisher = {APS},
        Title = {Limit of overheating and the threshold behavior in laser ablation},
        Url = {http://link.aps.org/abstract/PRE/v68/e041501},
        Volume = {68},
        Year = {2003}}

@article{DouY._jp003913o,
        Author = {Dou, Y. and Zhigilei, L.V. and Winograd, N. and Garrison, B.J.},
        Date-Added = {2006-09-23 18:02:53 -0400},
        Date-Modified = {2006-09-23 18:04:54 -0400},
        Journal = {Journal of Physical Chemistry A},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/jp003913o.pdf},
        Number = {12},
        Pages = {2748-2755},
        Title = {Explosive Boiling of Water Films Adjacent to Heated Surfaces: A Microscopic Description},
        Url = {http://dx.doi.org/10.1021/jp003913o},
        Volume = {105},
        Year = {2001}}

@misc{ganesh-2006-,
        Author = {P. Ganesh and M. Widom},
        Date-Added = {2006-09-22 14:21:33 -0400},
        Date-Modified = {2006-09-22 14:22:02 -0400},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/ico_cu.pdf},
        Title = {Signature of nearly icosahedral structures in liquid and supercooled liquid Copper},
        Url = {http://www.citebase.org/abstract?id=oai:arXiv.org:cond-mat/0602239},
        Year = {2006}}

@article{wolde:9932,
        Author = {Pieter Rein ten Wolde and Maria J. Ruiz-Montero and Daan Frenkel},
        Date-Added = {2006-09-22 14:12:18 -0400},
        Date-Modified = {2006-09-22 14:12:40 -0400},
        Journal = {The Journal of Chemical Physics},
        Keywords = {NUCLEATION; CRYSTALLIZATION; LENNARD&#150;JONES POTENTIAL; COMPUTERIZED SIMULATION; FCC LATTICES; BCC LATTICES; CRITICAL SIZE; ORDER PARAMETERS; SOLID&#150;FLUID INTERFACES; MOLECULAR DYNAMICS CALCULATIONS; REACTION RATES},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/JChemPhys_104_9932.pdf},
        Number = {24},
        Pages = {9932-9947},
        Publisher = {AIP},
        Title = {Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling},
        Url = {http://link.aip.org/link/?JCP/104/9932/1},
        Volume = {104},
        Year = {1996}}

@article{Cleveland:1997gu,
        Author = {Charles L. Cleveland and Uzi Landman and Marat N. Shafigullin and Peter W. Stephens and Robert L. Whetten},
        Date-Added = {2006-09-22 14:07:59 -0400},
        Date-Modified = {2006-09-22 14:07:59 -0400},
        Journal = {Z. Phys. D},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Cleveland/1997.pdf},
        Pages = {503-508},
        Title = {Structural evolution of larger gold clusters},
        Volume = {40},
        Year = {1997}}

@article{Breaux:rz,
        Author = {Gary A. Breaux and Baopeng Cao and Martin F. Jarrold},
        Date-Added = {2006-09-22 14:07:40 -0400},
        Date-Modified = {2006-09-22 14:07:40 -0400},
        Journal = {J. Phys. Chem. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Breaux/2005.pdf},
        Title = {Second-Order Phase Transitions in Amorphous Gallium Clusters},
        Volume = {10.1021/jp052887x},
        Year = {2005}}

@misc{Magruder:1994rg,
        Author = {Magruder, III, R. H. and Osborne, Jr. , D. H. and Zuhr, R. A.},
        Date-Added = {2006-09-22 14:07:26 -0400},
        Date-Modified = {2006-09-22 14:07:26 -0400},
        Journal = {Journal of Non-Crystalline Solids},
        Number = {2-3},
        Pages = {299 --303},
        Title = {Non-linear optical properties of nanometer dimension Ag---Cu particles in silica formed by sequential ion implantation},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TXM-48N5KMY-112/2/0e487c2fae5720cdcda8b63ff74b819f},
        Volume = {176},
        Year = {1994}}

@article{BenjaminGilbert07302004,
        Abstract = {Nanoparticles may contain unusual forms of structural disorder that can substantially modify materials properties and thus cannot solely be considered as small pieces of bulk material. We have developed a method to quantify intermediate-range order in 3.4-nanometer-diameter zinc sulfide nanoparticles and show that structural coherence is lost over distances beyond 2nanometers. The zinc-sulfur Einstein vibration frequency in the nanoparticles is substantially higher than that in the bulk zinc sulfide, implying structural stiffening. This cannot be explained by the observed 1% radial compression and must be primarily due to inhomogeneous internal strain caused by competing relaxations from an irregular surface. The methods developed here are generally applicable to the characterization of nanoscale solids, many of which may exhibit complex disorder and strain.
},
        Author = {Gilbert, Benjamin and Huang, Feng and Zhang, Hengzhong and Waychunas, Glenn A. and Banfield, Jillian F.},
        Date-Added = {2006-09-22 14:07:15 -0400},
        Date-Modified = {2006-09-22 14:07:15 -0400},
        Eprint = {http://www.sciencemag.org/cgi/reprint/305/5684/651.pdf},
        Journal = {Science},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Gilbert/2004b.pdf},
        Number = {5684},
        Pages = {651-654},
        Title = {Nanoparticles: Strained and Stiff},
        Url = {http://www.sciencemag.org/cgi/content/abstract/305/5684/651},
        Volume = {305},
        Year = {2004}}

@article{sheng:184203,
        Author = {H. W. Sheng and J. H. He and E. Ma},
        Date-Added = {2006-09-22 14:07:07 -0400},
        Date-Modified = {2006-09-22 14:07:07 -0400},
        Eid = {184203},
        Journal = {Physical Review B (Condensed Matter and Materials Physics)},
        Keywords = {silver alloys; copper alloys; rapid solidification; quenching (thermal); molecular dynamics method; crystal structure; amorphous state; short-range order},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Sheng/2002.pdf},
        Number = {18},
        Numpages = {10},
        Pages = {184203},
        Publisher = {APS},
        Title = {Molecular dynamics simulation studies of atomic-level structures in rapidly quenched Ag-Cu nonequilibrium alloys},
        Url = {http://link.aps.org/abstract/PRB/v65/e184203},
        Volume = {65},
        Year = {2002}}

@article{Chushak:2001ry,
        Author = {Y G Chushak and L S Bartell},
        Date-Added = {2006-09-22 14:07:00 -0400},
        Date-Modified = {2006-09-22 14:07:00 -0400},
        Journal = {J. Phys. Chem. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Chushak/2001.pdf},
        Number = {47},
        Pages = {11605-11614},
        Title = {Melting and Freezing of Gold Nanoclusters},
        Volume = {105},
        Year = {2001}}

@article{Hodak:2000rb,
        Author = {Jos\'{e} H. Hodak and Arnim Henglein and Michael Giersig and Gregory V. Hartland},
        Date-Added = {2006-09-22 14:06:51 -0400},
        Date-Modified = {2006-09-22 14:06:51 -0400},
        Journal = {J. Phys. Chem. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Hodak/2000.pdf},
        Pages = {11708 - 11718},
        Title = {Laser-Induced Inter-Diffusion in {A}u{A}g Core-Shell Nanoparticles},
        Volume = {104},
        Year = {2000}}

@inproceedings{Hartland:2003yf,
        Author = {G. V. Hartland and S. Guillaudeu and J Hodak},
        Booktitle = {ACS Symposium Series No. 844: Molecules as Components in Electronic Devices},
        Date-Added = {2006-09-22 14:06:42 -0400},
        Date-Modified = {2006-09-22 14:06:42 -0400},
        Editor = {M. Liebermann},
        Title = {Laser Induced Alloying in Metal Nanoparticles: Controlling Spectral Properties with Light.},
        Year = {2003}}

@article{Gafner:2004bg,
        Author = {Yu. Ya. Gafner and S. L. Gafner and P. Entel},
        Date-Added = {2006-09-22 14:06:33 -0400},
        Date-Modified = {2006-09-22 14:06:33 -0400},
        Journal = {Phys. Sol. State},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Gafner/2004a.pdf},
        Number = {7},
        Pages = {1327--1330},
        Title = {Formation of an Icosahedral Structure during Crystallization of Nickel Nanoclusters},
        Volume = {46},
        Year = {2004}}

@article{he:125507,
        Author = {J. H. He and H. W. Sheng and J. S. Lin and P. J. Schilling and R. C. Tittsworth and E. Ma},
        Date-Added = {2006-09-22 14:06:29 -0400},
        Date-Modified = {2006-09-22 14:06:29 -0400},
        Eid = {125507},
        Journal = {Physical Review Letters},
        Keywords = {solid solutions; silver alloys; copper alloys; quenching (thermal); EXAFS; X-ray scattering; solubility; simulation},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/He/2002.pdf},
        Number = {12},
        Numpages = {4},
        Pages = {125507},
        Publisher = {APS},
        Title = {Homogeneity of a Supersaturated Solid Solution},
        Url = {http://link.aps.org/abstract/PRL/v89/e125507},
        Volume = {89},
        Year = {2002}}

@article{Vardeman-II:2001jn,
        Author = {C.~F. {Vardeman II} and J.~D. Gezelter},
        Date-Added = {2006-09-22 14:05:53 -0400},
        Date-Modified = {2006-09-22 14:05:53 -0400},
        Journal = {J. Phys. Chem. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Vardeman%20II/2001.pdf},
        Number = {12},
        Pages = {2568},
        Title = {Comparing models for diffusion in supercooled liquids: The eutectic composition of the Ag-Cu alloy},
        Volume = {105},
        Year = {2001}}

@article{Steinhardt:1983mo,
        Author = {P. J. Steinhardt and D. R. Nelson and M. Ronchetti},
        Date-Added = {2006-09-22 14:05:49 -0400},
        Date-Modified = {2006-09-22 14:09:27 -0400},
        Journal = {Phys. Rev. B},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/1983.pdf},
        Number = {2},
        Pages = {784-804},
        Title = {Bond-Orientational order in liquids and glasses},
        Volume = {28},
        Year = {1983}}

@book{Sachdev:1992mo,
        Author = {S Sachdev},
        Date-Added = {2006-09-22 14:05:46 -0400},
        Date-Modified = {2006-09-22 14:05:46 -0400},
        Editor = {K J Strandburg},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/c8.pdf},
        Publisher = {Springer-Verlag},
        Series = {Partially Ordered Systems},
        Title = {Bond-Orientational Order in Condensed Matter Systems},
        Year = {1992}}

@book{Massalski:1986kl,
        Date-Added = {2006-09-22 14:05:43 -0400},
        Date-Modified = {2006-09-22 14:05:43 -0400},
        Editor = {T B Massalski},
        Publisher = {Materials Park, OH: American Society for Metals},
        Title = {Binary alloy phase diagrams},
        Volume = {1-3},
        Year = {1986}}

@article{Ascencio:2000qy,
        Author = {Ascencio, Jorge A. and Perez, Mario and Jose-Yacaman, Miguel},
        Date-Added = {2006-09-22 14:05:27 -0400},
        Date-Modified = {2006-09-22 14:05:27 -0400},
        Journal = {Surface Science},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/Ascencio/2000.pdf},
        Number = {1-3},
        Pages = {73 --80},
        Title = {A truncated icosahedral structure observed in gold nanoparticles},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TVX-3YKKDPN-F/2/18d016014a0c4b12954cb264d8688ecc},
        Volume = {447},
        Year = {2000}}

@article{Spohr:1995lr,
        Abstract = {A simple model for the interaction potential of water with a solid surface is proposed. Adsorption energy, surface structure, corrugation, and the orientational anisotropy of the interaction can be varied. The model is used to determine the dependence of the water/metal interfacial structure as a function of the adsorption energy. Adsorption of an iodide ion from the solution onto the surface is studied for two different water adsorption energies. The results confirm the interpretations of previous simulations, namely that the repulsive solvent contribution to the free energy of iodide adsorption is mostly due to the steric displacement of adsorbed water molecules.},
        Author = {Spohr, E.},
        Date-Added = {2006-08-21 18:29:05 -0400},
        Date-Modified = {2006-08-21 18:36:43 -0400},
        Journal = {Journal of Molecular Liquids},
        Local-Url = {file://localhost/Users/charles/Documents/Papers/sdarticle.pdf},
        Number = {1-2},
        Pages = {91--100},
        T2 = {Ultrafast Phenomena in Liquids and Glasses},
        Title = {Ion adsorption on metal surfaces. The role of water-metal interactions},
        Ty = {JOUR},
        Url = {http://www.sciencedirect.com/science/article/B6TGR-4002H6G-G/2/7b778ec712c1e86796cf919249d0f6a7},
        Volume = {64},
        Year = {1995}}

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Revision:	3233
Committed:	Thu Sep 27 18:45:55 2007 UTC (16 years, 9 months ago) by gezelter
File size:	44266 byte(s)
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