Multiscale modeling of Au-island ripening on Au(100)

Advances in Physical Chemistry

Volumn 2011, Issue , 2011, Pages

  Kleiner, Karin ^a   Comas Vives, Aleix ^a   Naderian, Maryam ^a   Mueller, Jonathan E ^a   Fantauzzi, Donato ^a   Mesgar, Mostafa ^a   Keith, John A ^a   Anton, Josef ^a   Jacob, Timo ^a  

^a UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84858225064     PISSN: 16877985     EISSN: 16877993     Source Type: Journal    
DOI: 10.1155/2011/252591     Document Type: Article

References (62)

1. Rosenfeld G., Morgenstern K., Comsa G., Tringides M. C., Diffusion and stability of large clusters on crystal surfaces Surface Diffusion: Atomistic and Collective Processes 1997 New York, NY, USA Plenum Press 361 377
2. Naumovets A. G., Zhang Z., Fidgety particles on surfaces: how do they jump, walk, group, and settle in virgin areas? Surface Science 2002 500 13 414 436 (Pubitemid 34222914)
3. Bassett D. W., Webber P. R., Diffusion of single adatoms of platinum, iridium and gold on platinum surfaces Surface Science 1978 70 1 520 531
4. Feibelman P. J., Diffusion path for an Al adatom on Al(001) Physical Review Letters 1990 65 6 729 732
5. Yu B. D., Scheffler M., Physical origin of exchange diffusion on fcc(100) metal surfaces Physical Review B 1997 56 24 R15569 R15572
6. Mller J. E., Ibach H., Migration of point defects at charged Cu, Ag, and Au (100) surfaces Physical Review B 2006 74 8, article 085408
7. Chang C. M., Wei C. M., Self-diffusion of adatoms and dimers on fcc(100) surfaces Chinese Journal of Physics 2005 43 1 II 169 175 (Pubitemid 41282522)
8. Stumpf R., Scheffler M., Ab initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth Physical Review B 1996 53 8 4958 4973
9. Polatoglou H. M., Methfessel M., Scheffler M., Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh Physical Review B 1993 48 3 1877 1883
10. Boisvert G., Lewis L. J., Puska M. J., Nieminen R. M., Energetics of diffusion on the (100) and (111) surfaces of Ag, Au, and Ir from first principles Physical Review B 1995 52 12 9078 9085
11. Boisvert G., Lewis L. J., Self-diffusion of adatoms, dimers, and vacancies on Cu(100) Physical Review B 1997 56 12 7643 7655
12. Boisvert G., Lewis L. J., Scheffler M., Island morphology and adatom self-diffusion on Pt(111) Physical Review B 1998 57 3 1881 1889 (Pubitemid 128476824)
13. Lee C., Barkema G. T., Breeman M., Pasquarello A., Car R., Diffusion mechanism of Cu adatoms on a Cu(001) surface Surface Science 1994 306 3 L575 L578
14. Giesen M., Step and island dynamics at solid/vacuum and solid/liquid interfaces Progress in Surface Science 2001 68 13 1 153 (Pubitemid 32594351)
15. Somorjai G. A., Van Hove M. A., Adsorbate-induced restructuring of surfaces Progress in Surface Science 1989 30 3-4 201 231 (Pubitemid 20655760)
16. Kolb D. M., Reconstruction phenomena at metal-electrolyte interfaces Progress in Surface Science 1996 51 2 109 173 (Pubitemid 126404310)
17. Jacob T., Potential-induced lifting of the Au(100)-surface reconstruction studied with DFT Electrochimica Acta 2007 52 6 2229 2235 (Pubitemid 46072830)
18. Venkatachalam S., Kaghazchi P., Kibler L. A., Kolb D. M., Jacob T., First principles studies of the potential-induced lifting of the Au(100) surface reconstruction Chemical Physics Letters 2008 455 13 47 51
19. Ptting K., Schmickler W., Jacob T., Self-diffusion on Au(100): a density functional theory study ChemPhysChem 2010 11 7 1395 1404
20. Rosenfeld G., Habilitation Thesis 1998 University of Bonn
21. Keith J. A., Fantauzzi D., Jacob T., Van Duin A. C. T., Reactive forcefield for simulating gold surfaces and nanoparticles Physical Review B 2010 81 23
22. Hansen E. W., Neurock M., First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd Journal of Catalysis 2000 196 2 241 252 (Pubitemid 32036127)
23. Ojwang J. G. O., Chaudhuri S., Van Duin A. C. T., Chabal Y. J., Veyan J. F., Van Santen R., Kramer G. J., Goddard W. A., Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach Journal of Chemical Physics 2010 132 8
24. Verstraelen T., Szyja B. M., Lesthaeghe D., Declerck R., Van Speybroeck V., Waroquier M., Jansen A. P. J., Aerts A., Follens L. R. A., Martens J. A., Kirschhock C. E. A., Van Santen R. A., Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis Topics in Catalysis 2009 52 9 1261 1271
25. Goddard W., Merinov B., Van Duin A., Jacob T., Blanco M., Molinero V., Jang S. S., Jang Y. H., Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes Molecular Simulation 2006 32 3-4 251 268 (Pubitemid 44155064)
26. Ala-Nissila T., Ferrando R., Ying S. C., Collective and single particle diffusion on surfaces Advances in Physics 2002 51 3 949 1078 (Pubitemid 34590045)
27. Gnther S., Kopatzki E., Bartelt M. C., Evans J. W., Behm R. J., Anisotropy in nucleation and growth of two-dimensional islands during homoepitaxy on hex Reconstructed Au(100) Physical Review Letters 1994 73 4 553 556 (Pubitemid 24976267)
28. Van Duin A. C. T., Dasgupta S., Lorant F., Goddard W. A., ReaxFF: a reactive force field for hydrocarbons Journal of Physical Chemistry A 2001 105 41 9396 9409
29. van Duin A. C. T., Computational Methods in Catalysis and Materials Science 2009 Weinheim, Germany Wiley-VCH
30. Nielson K. D., Van Duin A. C. T., Oxgaard J., Deng W. Q., Goddard W. A., Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes Journal of Physical Chemistry A 2005 109 3 493 499 (Pubitemid 40206807)
31. Tersoff J., Modeling solid-state chemistry: interatomic potentials for multicomponent systems Physical Review B 1989 39 8 5566 5568
32. Brenner D. W., Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Physical Review B 1990 42 15 9458 9471
33. Pauling L., Atomic radii and interatomic distances in metals Journal of the American Chemical Society 1947 69 3 542 553
34. Daw M. S., Baskes M. I., Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals Physical Review Letters 1983 50 17 1285 1288
35. Daw M. S., Baskes M. I., Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals Physical Review B 1984 29 12 6443 6453
36. Foiles S. M., Baskes M. I., Daw M. S., Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Physical Review B 1986 33 12 7983 7991
37. Foiles S. M., Baskes M. I., Daw M. S., Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Physical Review B 1988 37 17 10378
38. Baskes M. I., Modified embedded-atom potentials for cubic materials and impurities Physical Review B 1992 46 5 2727 2742
39. Casewit C. J., Colwell K. S., Rappé A. K., Application of a Universal force field to organic molecules Journal of the American Chemical Society 1992 114 25 10035 10046
40. Rappé A. K., Casewit C. J., Colwell K. S., Goddard W. A., Skiff W. M., UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Journal of the American Chemical Society 1992 114 25 10024 10035
41. Brooks B. R., Bruccoleri R. E., Olafson B. D., States D. J., Swaminathan S., Karplus M., CHARMM: a program for macromolecular energy, minimization, and dynamics calculations Journal of Computational Chemistry 1983 4 2 187 217
42. Damm W., Frontera A., Tirado-Rives J., Jorgensen W. L., OPLS all-atom force field for carbohydrates Journal of Computational Chemistry 1997 18 16 1955 1970 (Pubitemid 127598549)
43. Cornell W. D., Cieplak P., Bayly C. I., Gould I. R., Merz K. M., Ferguson D. M., Spellmeyer D. C., Fox T., Caldwell J. W., Kollman P. A., A second generation force field for the simulation of proteins, nucleic acids, and organic molecules Journal of the American Chemical Society 1995 117 19 5179 5197
44. Cornell W. D., Cieplak P., Bayly C. I., A second generation force field for the simulation of proteins, nucleic acids, and organic molecules Journal of the American Chemical Society 1996 118 9 2309
45. Binder K., Landau D. P., A Guide to Monte Carlo Simulations in Statistical Physics 2000 Cambridge, UK Cambridge University Press
46. Gross A., Theoretical Surface Science: A Microscopic Perspective 2009 Heidelberg, Germany Springer
47. Fichthorn K. A., Weinberg W. H., Theoretical foundations of dynamical Monte Carlo simulations The Journal of Chemical Physics 1991 95 2 1090 1096
48. Meyn S. P., Twedee R. L., Markov Chains and Stochastic Stability 1993 Springer
49. Giesen M., Steimer C., Ibach H., What does one learn from equilibrium shapes of two-dimensional islands on surfaces? Surface Science 2001 471 13 80 100 (Pubitemid 32092769)
50. Ibach H., Physics of Surfaces and Interfaces 2006 Heidelberg, Germany Springer
51. Bonzel H. P., 3D equilibrium crystal shapes in the new light of STM and AFM Physics Reports 2003 385 1-2 1 67 (Pubitemid 37155199)
52. Ptting K., Luque N. B., Quaino P. M., Ibach H., Schmickler W., Island dynamics on charged silver electrodes: kinetic Monte-Carlo simulations Electrochimica Acta 2009 54 19 4494 4500
53. Giesen M., Schulze Icking-Konert G., Equilibrium fluctuations and decay of step bumps on vicinal Cu (111) surfaces Surface Science 1998 412-413 645 656 (Pubitemid 128416784)
54. Heyraud J. C., Métois J. J., Equilibrium shape and temperature; Lead on graphite Surface Science 1983 128 2-3 334 342
55. Bombis C., Ibach H., Island equilibrium shape and shape fluctuations on the reconstructed Au(100) surface Surface Science 2004 564 13 201 210
56. Dieluweit S., Ibach H., Giesen M., Potential dependence of step and kink energies on Au(100) electrodes in sulfuric acid Faraday Discussions 2002 121 27 42
57. Dieluweit S., Giesen M., STM studies on the island dynamics on Au(100) electrodes in sulfuric acid Journal of Physics Condensed Matter 2002 14 16 4211 4225 (Pubitemid 34491829)
58. Baier S., Dieluweit S., Giesen M., Step and island dynamics on Cu(111), Ag(111) and Au(100) electrodes in electrolyte Surface Science 2002 502-503 463 473 (Pubitemid 34302688)
59. Stoltze P., Simulation of surface defects Journal of Physics: Condensed Matter 1994 6 45 9495 9517
60. Vitos L., Skriver H. L., Kollr J., Formation energy for steps and kinks on cubic transition metal surfaces Surface Science 1999 425 2 212 223
61. Schler D. C., Verheij L. K., Rosenfeld G., Comsa G., Determination of step free energies from island shape fluctuations on metal surfaces Physical Review Letters 1999 82 19 3843 3846 (Pubitemid 129689324)
62. Kleiner K., Theoretische modellierung der selbsdiffusion auf Au(100), Diploma thesis 2010 Ulm, Germany University of Ulm