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Advances in Physical Chemistry
Volume 2011 (2011), Article ID 252591, 11 pages
Multiscale Modeling of Au-Island Ripening on Au(100)
Institut für Elektrochemie, Universität Ulm, Albert-Einstein-Alle 47, 89069 Ulm, Germany
Received 6 June 2011; Revised 31 October 2011; Accepted 14 November 2011
Academic Editor: Gianluigi Botton
Copyright © 2011 Karin Kleiner et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- G. Rosenfeld, K. Morgenstern, and G. Comsa, “Diffusion and stability of large clusters on crystal surfaces,” in Surface Diffusion: Atomistic and Collective Processes, M. C. Tringides, Ed., pp. 361–377, Plenum Press, New York, NY, USA, 1997.
- A. G. Naumovets and Z. Zhang, “Fidgety particles on surfaces: how do they jump, walk, group, and settle in virgin areas?” Surface Science, vol. 500, no. 1–3, pp. 414–436, 2002.
- D. W. Bassett and P. R. Webber, “Diffusion of single adatoms of platinum, iridium and gold on platinum surfaces,” Surface Science, vol. 70, no. 1, pp. 520–531, 1978.
- P. J. Feibelman, “Diffusion path for an Al adatom on Al(001),” Physical Review Letters, vol. 65, no. 6, pp. 729–732, 1990.
- B. D. Yu and M. Scheffler, “Physical origin of exchange diffusion on fcc(100) metal surfaces,” Physical Review B, vol. 56, no. 24, pp. R15569–R15572, 1997.
- J. E. Müller and H. Ibach, “Migration of point defects at charged Cu, Ag, and Au (100) surfaces,” Physical Review B, vol. 74, no. 8, article 085408, 2006.
- C. M. Chang and C. M. Wei, “Self-diffusion of adatoms and dimers on fcc(100) surfaces,” Chinese Journal of Physics, vol. 43, no. 1 II, pp. 169–175, 2005.
- R. Stumpf and M. Scheffler, “Ab initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth,” Physical Review B, vol. 53, no. 8, pp. 4958–4973, 1996.
- H. M. Polatoglou, M. Methfessel, and M. Scheffler, “Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh,” Physical Review B, vol. 48, no. 3, pp. 1877–1883, 1993.
- G. Boisvert, L. J. Lewis, M. J. Puska, and R. M. Nieminen, “Energetics of diffusion on the (100) and (111) surfaces of Ag, Au, and Ir from first principles,” Physical Review B, vol. 52, no. 12, pp. 9078–9085, 1995.
- G. Boisvert and L. J. Lewis, “Self-diffusion of adatoms, dimers, and vacancies on Cu(100),” Physical Review B, vol. 56, no. 12, pp. 7643–7655, 1997.
- G. Boisvert, L. J. Lewis, and M. Scheffler, “Island morphology and adatom self-diffusion on Pt(111),” Physical Review B, vol. 57, no. 3, pp. 1881–1889, 1998.
- C. Lee, G. T. Barkema, M. Breeman, A. Pasquarello, and R. Car, “Diffusion mechanism of Cu adatoms on a Cu(001) surface,” Surface Science, vol. 306, no. 3, pp. L575–L578, 1994.
- M. Giesen, “Step and island dynamics at solid/vacuum and solid/liquid interfaces,” Progress in Surface Science, vol. 68, no. 1–3, pp. 1–153, 2001.
- G. A. Somorjai and M. A. Van Hove, “Adsorbate-induced restructuring of surfaces,” Progress in Surface Science, vol. 30, no. 3-4, pp. 201–231, 1989.
- D. M. Kolb, “Reconstruction phenomena at metal-electrolyte interfaces,” Progress in Surface Science, vol. 51, no. 2, pp. 109–173, 1996.
- T. Jacob, “Potential-induced lifting of the Au(100)-surface reconstruction studied with DFT,” Electrochimica Acta, vol. 52, no. 6, pp. 2229–2235, 2007.
- S. Venkatachalam, P. Kaghazchi, L. A. Kibler, D. M. Kolb, and T. Jacob, “First principles studies of the potential-induced lifting of the Au(100) surface reconstruction,” Chemical Physics Letters, vol. 455, no. 1–3, pp. 47–51, 2008.
- K. Pötting, W. Schmickler, and T. Jacob, “Self-diffusion on Au(100): a density functional theory study,” ChemPhysChem, vol. 11, no. 7, pp. 1395–1404, 2010.
- G. Rosenfeld, Habilitation Thesis, University of Bonn, 1998.
- J. A. Keith, D. Fantauzzi, T. Jacob, and A. C. T. Van Duin, “Reactive forcefield for simulating gold surfaces and nanoparticles,” Physical Review B, vol. 81, no. 23, Article ID 235404, 2010.
- E. W. Hansen and M. Neurock, “First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd,” Journal of Catalysis, vol. 196, no. 2, pp. 241–252, 2000.
- J. G. O. Ojwang, S. Chaudhuri, A. C. T. Van Duin et al., “Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach,” Journal of Chemical Physics, vol. 132, no. 8, Article ID 084509, 2010.
- T. Verstraelen, B. M. Szyja, D. Lesthaeghe et al., “Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis,” Topics in Catalysis, vol. 52, no. 9, pp. 1261–1271, 2009.
- W. Goddard, B. Merinov, A. Van Duin et al., “Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes,” Molecular Simulation, vol. 32, no. 3-4, pp. 251–268, 2006.
- T. Ala-Nissila, R. Ferrando, and S. C. Ying, “Collective and single particle diffusion on surfaces,” Advances in Physics, vol. 51, no. 3, pp. 949–1078, 2002.
- S. Günther, E. Kopatzki, M. C. Bartelt, J. W. Evans, and R. J. Behm, “Anisotropy in nucleation and growth of two-dimensional islands during homoepitaxy on “hex” Reconstructed Au(100),” Physical Review Letters, vol. 73, no. 4, pp. 553–556, 1994.
- A. C. T. Van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, “ReaxFF: a reactive force field for hydrocarbons,” Journal of Physical Chemistry A, vol. 105, no. 41, pp. 9396–9409, 2001.
- A. C. T. van Duin, Computational Methods in Catalysis and Materials Science, Wiley-VCH, Weinheim, Germany, 2009.
- K. D. Nielson, A. C. T. Van Duin, J. Oxgaard, W. Q. Deng, and W. A. Goddard, “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, vol. 109, no. 3, pp. 493–499, 2005.
- J. Tersoff, “Modeling solid-state chemistry: interatomic potentials for multicomponent systems,” Physical Review B, vol. 39, no. 8, pp. 5566–5568, 1989.
- D. W. Brenner, “Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films,” Physical Review B, vol. 42, no. 15, pp. 9458–9471, 1990.
- L. Pauling, “Atomic radii and interatomic distances in metals,” Journal of the American Chemical Society, vol. 69, no. 3, pp. 542–553, 1947.
- M. S. Daw and M. I. Baskes, “Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals,” Physical Review Letters, vol. 50, no. 17, pp. 1285–1288, 1983.
- M. S. Daw and M. I. Baskes, “Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals,” Physical Review B, vol. 29, no. 12, pp. 6443–6453, 1984.
- S. M. Foiles, M. I. Baskes, and M. S. Daw, “Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys,” Physical Review B, vol. 33, no. 12, pp. 7983–7991, 1986.
- S. M. Foiles, M. I. Baskes, and M. S. Daw, “Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys,” Physical Review B, vol. 37, no. 17, p. 10378, 1988.
- M. I. Baskes, “Modified embedded-atom potentials for cubic materials and impurities,” Physical Review B, vol. 46, no. 5, pp. 2727–2742, 1992.
- C. J. Casewit, K. S. Colwell, and A. K. Rappé, “Application of a Universal force field to organic molecules,” Journal of the American Chemical Society, vol. 114, no. 25, pp. 10035–10046, 1992.
- A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, “UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations,” Journal of the American Chemical Society, vol. 114, no. 25, pp. 10024–10035, 1992.
- B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, “CHARMM: a program for macromolecular energy, minimization, and dynamics calculations,” Journal of Computational Chemistry, vol. 4, no. 2, pp. 187–217, 1983.
- W. Damm, A. Frontera, J. Tirado-Rives, and W. L. Jorgensen, “OPLS all-atom force field for carbohydrates,” Journal of Computational Chemistry, vol. 18, no. 16, pp. 1955–1970, 1997.
- W. D. Cornell, P. Cieplak, C. I. Bayly et al., “A second generation force field for the simulation of proteins, nucleic acids, and organic molecules,” Journal of the American Chemical Society, vol. 117, no. 19, pp. 5179–5197, 1995.
- W. D. Cornell, P. Cieplak, C. I. Bayly, et al., “A second generation force field for the simulation of proteins, nucleic acids, and organic molecules,” Journal of the American Chemical Society, vol. 118, no. 9, p. 2309, 1996.
- K. Binder and D. P. Landau, A Guide to Monte Carlo Simulations in Statistical Physics, Cambridge University Press, Cambridge, UK, 2000.
- A. Gross, Theoretical Surface Science: A Microscopic Perspective, Springer, Heidelberg, Germany, 2009.
- K. A. Fichthorn and W. H. Weinberg, “Theoretical foundations of dynamical Monte Carlo simulations,” The Journal of Chemical Physics, vol. 95, no. 2, pp. 1090–1096, 1991.
- S. P. Meyn and R. L. Twedee, Markov Chains and Stochastic Stability, Springer, 1993.
- M. Giesen, C. Steimer, and H. Ibach, “What does one learn from equilibrium shapes of two-dimensional islands on surfaces?” Surface Science, vol. 471, no. 1–3, pp. 80–100, 2001.
- H. Ibach, Physics of Surfaces and Interfaces, Springer, Heidelberg, Germany, 2006.
- H. P. Bonzel, “3D equilibrium crystal shapes in the new light of STM and AFM,” Physics Reports, vol. 385, no. 1-2, pp. 1–67, 2003.
- K. Pötting, N. B. Luque, P. M. Quaino, H. Ibach, and W. Schmickler, “Island dynamics on charged silver electrodes: kinetic Monte-Carlo simulations,” Electrochimica Acta, vol. 54, no. 19, pp. 4494–4500, 2009.
- M. Giesen and G. Schulze Icking-Konert, “Equilibrium fluctuations and decay of step bumps on vicinal Cu (111) surfaces,” Surface Science, vol. 412-413, pp. 645–656, 1998.
- J. C. Heyraud and J. J. Métois, “Equilibrium shape and temperature; Lead on graphite,” Surface Science, vol. 128, no. 2-3, pp. 334–342, 1983.
- C. Bombis and H. Ibach, “Island equilibrium shape and shape fluctuations on the reconstructed Au(100) surface,” Surface Science, vol. 564, no. 1–3, pp. 201–210, 2004.
- S. Dieluweit, H. Ibach, and M. Giesen, “Potential dependence of step and kink energies on Au(100) electrodes in sulfuric acid,” Faraday Discussions, vol. 121, pp. 27–42, 2002.
- S. Dieluweit and M. Giesen, “STM studies on the island dynamics on Au(100) electrodes in sulfuric acid,” Journal of Physics Condensed Matter, vol. 14, no. 16, pp. 4211–4225, 2002.
- S. Baier, S. Dieluweit, and M. Giesen, “Step and island dynamics on Cu(111), Ag(111) and Au(100) electrodes in electrolyte,” Surface Science, vol. 502-503, pp. 463–473, 2002.
- P. Stoltze, “Simulation of surface defects,” Journal of Physics: Condensed Matter, vol. 6, no. 45, pp. 9495–9517, 1994.
- L. Vitos, H. L. Skriver, and J. Kollár, “Formation energy for steps and kinks on cubic transition metal surfaces,” Surface Science, vol. 425, no. 2, pp. 212–223, 1999.
- D. C. Schlößer, L. K. Verheij, G. Rosenfeld, and G. Comsa, “Determination of step free energies from island shape fluctuations on metal surfaces,” Physical Review Letters, vol. 82, no. 19, pp. 3843–3846, 1999.
- K. Kleiner, Theoretische modellierung der selbsdiffusion auf Au(100), Diploma thesis, University of Ulm, Ulm, Germany, 2010.