--- trunk/COonPt/firstTryBibliography.bib 2013/03/05 00:18:33 3867 +++ trunk/COonPt/firstTryBibliography.bib 2013/03/19 20:36:34 3882 @@ -2,7 +2,7 @@ %% http://bibdesk.sourceforge.net/ -%% Created for Joseph Michalka at 2013-02-28 10:11:27 -0500 +%% Created for Dan Gezelter at 2013-03-13 15:13:24 -0400 %% Saved with string encoding Unicode (UTF-8) @@ -73,6 +73,51 @@ @string{ss = {Surf. Sci.}} +@article{Au:melting, + Author = {E. Ahmed and J.I. Akhter and M. Ahmad}, + Date-Added = {2013-03-13 14:10:22 +0000}, + Date-Modified = {2013-03-13 14:11:17 +0000}, + Journal = {Computational Materials Science}, + Pages = {309-316}, + Title = {Molecular dynamics study of thermal properties of noble metals}, + Volume = {31}, + Year = {2003}} + +@article{Pt:melting, + Author = {Chandrani Bhattacharya and M.K. Srivastava and S.V.G. Menon}, + Date-Added = {2013-03-13 14:05:19 +0000}, + Date-Modified = {2013-03-13 14:10:16 +0000}, + Journal = {Physica B: Condensed Matter}, + Month = {July}, + Pages = {4035-4040}, + Title = {Melting curves of FCC-metals by cell-theory}, + Volume = {406}, + Year = {2011}} + +@article{Peters:2000, + Author = {K.F. Peters and P. Steadman and H. Isern and J. Alvarez and S. Ferrer}, + Date-Added = {2013-03-07 15:24:56 +0000}, + Date-Modified = {2013-03-07 15:26:12 +0000}, + Journal = {Surface Science}, + Keywords = {Au CO reconstruction}, + Month = {August}, + Pages = {10-22}, + Title = {Elevated-pressure chemical reactivity of carbon monoxide over Au(111)}, + Volume = {467}, + Year = {2000}} + +@article{Piccolo:2004, + Author = {L. Piccolo and D. Loffreda and F. J. Cadete Santos Aires and C. Deranlot and Y. Jugnet and P. Sautet and J. C. Bertolini}, + Date-Added = {2013-03-06 21:18:06 +0000}, + Date-Modified = {2013-03-06 21:24:15 +0000}, + Journal = {Surface Science}, + Keywords = {Au and (111) and CO}, + Month = {June}, + Pages = {995-1000}, + Title = {The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS, and DFT calculations}, + Volume = {566-568}, + Year = {2004}} + @article{StreitzMintmire:1994, Author = {F. H. Streitz and J. W. Mintmire}, Date-Added = {2013-02-28 15:09:44 +0000}, @@ -203,12 +248,15 @@ Volume = {331}, Year = {2011}} -@article{TPD_Gold, - Author = {G. S. Elliot and D. R. Miller}, - Date-Added = {2012-12-14 21:32:06 +0000}, - Date-Modified = {2012-12-14 21:33:43 +0000}, - Journal = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics}, - Pages = {349-58}, +@inbook{TPDGold, + Author = {G.~S. Elliott and D.~R. Miller}, + Booktitle = {Rarefied gas dynamics}, + Editor = {H. Oguchi}, + Pages = {349--58}, + Publisher = {University of Tokyo Press}, + Series = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics}, + Title = {Helium Scattering from \ce{CO} Adsorbed on \ce{Au}(111)}, + Volume = {1}, Year = {1984}} @article{Ewald, @@ -339,7 +387,7 @@ 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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}} + Bdsk-File-1 = {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}} @article{Ertl:1977, Author = {G. Ertl and M. Neumann and K.M. Streit}, @@ -352,7 +400,7 @@ Title = {Chemisorption of CO on the Pt(111) Surface}, Volume = {64}, Year = {1977}, - Bdsk-File-1 = {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}} + Bdsk-File-1 = {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}} @article{Hopster:1978, Author = {H. Hopster and H. Ibach}, @@ -365,7 +413,7 @@ 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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}} + Bdsk-File-1 = {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}} @article{Pons:1986, Author = {C. Korzeniewski and S. Pons and P. P. Schmidt and M. W. Severson}, @@ -663,7 +711,7 @@ and suggest a reaction mechanism which is not observed @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}, + Author = {Becquart, C.~S. and Kim, D and Rifkin, J.~A. and Clapp, P.~C.}, Date = {OCT 1 1993}, Date-Added = {2012-12-10 16:20:27 +0000}, Date-Modified = {2012-12-10 16:20:27 +0000}, @@ -671,11 +719,11 @@ and suggest a reaction mechanism which is not observed Pages = {87-94}, Publisher = {ELSEVIER SCIENCE SA LAUSANNE}, Timescited = {8}, - Title = {FRACTURE PROPERTIES OF METALS AND ALLOYS FROM MOLECULAR-DYNAMICS SIMULATIONS}, + Title = {Fracture Properties Of Metals And Alloys From Molecular-Dynamics Simulations}, Volume = {170}, Year = {1993}} -@inproceedings{Rifkin1992, +@inbook{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}, @@ -1002,7 +1050,7 @@ and suggest a reaction mechanism which is not observed 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}, + Title = {Transport Coefficients of Liquid Transition Metals: A Computer Simulation Study Using the Embedded Atom Model}, Volume = 109, Year = 1998} @@ -1042,7 +1090,7 @@ and suggest a reaction mechanism which is not observed 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}, + Title = {Model of Metallic Cohesion: The Embedded-Atom Method}, Volume = 39, Year = 1989} @@ -1064,7 +1112,7 @@ and suggest a reaction mechanism which is not observed Journal = prb, Number = 12, Pages = {6443-6453}, - Title = {Embedded-Atom Method: \Uppercase{D}Erivation and Application to Impurities, Surfaces, And Other Defects in Metals}, + Title = {Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, And Other Defects in Metals}, Volume = 29, Year = 1984} @@ -1082,7 +1130,7 @@ and suggest a reaction mechanism which is not observed @article{CAR:1985bh, Address = {COLLEGE PK}, Af = {CAR, R PARRINELLO, M}, - Author = {CAR, R. and 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}, @@ -1105,7 +1153,7 @@ and suggest a reaction mechanism which is not observed Source = {PHYS REV LETT}, Subject-Category = {Physics}, Times-Cited = {5980}, - Title = {UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY}, + Title = {Unified Approach For Molecular-Dynamics And Density-Functional Theory}, Volume = {55}, Wc = {Physics, Multidisciplinary}, Year = {1985}, @@ -1159,7 +1207,7 @@ and suggest a reaction mechanism which is not observed @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.}, + 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}, @@ -1172,7 +1220,7 @@ and suggest a reaction mechanism which is not observed Pages = {13115--13118}, Publication-Type = {J}, Times-Cited = {1535}, - Title = {AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS}, + Title = {Ab initio Molecular-Dynamics For Open-Shell Transition-Metals}, Volume = {48}, Year = {1993}, Z8 = {27}, @@ -1182,7 +1230,7 @@ and suggest a reaction mechanism which is not observed @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.}, + 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}, @@ -1195,7 +1243,7 @@ and suggest a reaction mechanism which is not observed Pages = {558--561}, Publication-Type = {J}, Times-Cited = {6464}, - Title = {ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS}, + Title = {Ab initio Molecular-Dynamics For Liquid-Metals}, Volume = {47}, Year = {1993}, Z8 = {130}, @@ -1205,7 +1253,7 @@ and suggest a reaction mechanism which is not observed @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.}, + 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}, @@ -1218,13 +1266,13 @@ and suggest a reaction mechanism which is not observed Pages = {14251--14269}, Publication-Type = {J}, Times-Cited = {3878}, - Title = {AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM}, + 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-File-1 = {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}, + Bdsk-File-1 = {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}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}} @article{doi:10.1126/science.1182122, @@ -1274,7 +1322,7 @@ and suggest a reaction mechanism which is not observed Url = {http://link.aps.org/doi/10.1103/PhysRevB.39.7441}, Volume = {39}, Year = {1989}, - 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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􏰉}, @@ -1333,7 +1381,7 @@ and suggest a reaction mechanism which is not observed Title = {Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}}, Volume = {106}, Year = {1997}, - Bdsk-File-1 = {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}} + Bdsk-File-1 = {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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.}, @@ -1346,7 +1394,7 @@ and suggest a reaction mechanism which is not observed Title = {The CO/Pt(111) Puzzle}, Volume = {105}, Year = {2001}, - Bdsk-File-1 = {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}} + Bdsk-File-1 = {YnBsaXN0MDDUAQIDBAUGJCVYJHZlcnNpb25YJG9iamVjdHNZJGFyY2hpdmVyVCR0b3ASAAGGoKgHCBMUFRYaIVUkbnVsbNMJCgsMDxJXTlMua2V5c1pOUy5vYmplY3RzViRjbGFzc6INDoACgAOiEBGABIAFgAdccmVsYXRpdmVQYXRoWWFsaWFzRGF0YV8QNi4uLy4uLy4uL0Ryb3Bib3gvR1JPVVAvUGxhdGludW1DTy9DT19QVCgxMTEpcHV6emxlLnBkZtIXCxgZV05TLmRhdGFPEQG2AAAAAAG2AAIAAAhQcnVkZW5jZQAAAAAAAAAAAAAAAAAAAAAAAADKDk2BSCsAAAE3SWcUQ09fUFQoMTExKXB1enpsZS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAX4PiMuh9GoAAAAAAAAAAAADAAQAAAkgAAAAAAAAAAAAAAAAAAAAClBsYXRpbnVtQ08AEAAIAADKDoXBAAAAEQAIAADLoiyqAAAAAQAUATdJZwAG4AYABt+oAAagmAAAkkUAAgBKUHJ1ZGVuY2U6VXNlcnM6AGptaWNoYWxrOgBEcm9wYm94OgBHUk9VUDoAUGxhdGludW1DTzoAQ09fUFQoMTExKXB1enpsZS5wZGYADgAqABQAQwBPAF8AUABUACgAMQAxADEAKQBwAHUAegB6AGwAZQAuAHAAZABmAA8AEgAIAFAAcgB1AGQAZQBuAGMAZQASADxVc2Vycy9qbWljaGFsay9Ecm9wYm94L0dST1VQL1BsYXRpbnVtQ08vQ09fUFQoMTExKXB1enpsZS5wZGYAEwABLwAAFQACAA///wAAgAbSGxwdHlokY2xhc3NuYW1lWCRjbGFzc2VzXU5TTXV0YWJsZURhdGGjHR8gVk5TRGF0YVhOU09iamVjdNIbHCIjXE5TRGljdGlvbmFyeaIiIF8QD05TS2V5ZWRBcmNoaXZlctEmJ1Ryb290gAEACAARABoAIwAtADIANwBAAEYATQBVAGAAZwBqAGwAbgBxAHMAdQB3AIQAjgDHAMwA1AKOApAClQKgAqkCtwK7AsICywLQAt0C4ALyAvUC+gAAAAAAAAIBAAAAAAAAACgAAAAAAAAAAAAAAAAAAAL8}} @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.}, @@ -1360,4 +1408,11 @@ and suggest a reaction mechanism which is not observed Read = {1}, Title = {The Binding Energy of CO on Clean and Sulfur Covered Platinum Surfaces}, Year = {1979}, - Bdsk-File-1 = {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}} + Bdsk-File-1 = {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}} + +@misc{openmd, + Author = {J. Daniel Gezelter and Joseph Michalka and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke}, + Date-Added = {2011-11-18 15:32:23 -0500}, + Date-Modified = {2011-11-18 15:32:23 -0500}, + Howpublished = {Available at {\tt http://openmd.org}}, + Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}