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Advances in Physical Chemistry
Volume 2011 (2011), Article ID 252591, 11 pages
http://dx.doi.org/10.1155/2011/252591
Research Article

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.

Abstract

We describe a multiscale modeling hierarchy for the particular case of Au-island ripening on Au(100). Starting at the microscopic scale, density functional theory was used to investigate a limited number of self-diffusion processes on perfect and imperfect Au(100) surfaces. The obtained structural and energetic information served as basis for optimizing a reactive forcefield (here ReaxFF), which afterwards was used to address the mesoscopic scale. Reactive force field simulations were performed to investigate more diffusion possibilities at a lower computational cost but with similar accuracy. Finally, we reached the macroscale by means of kinetic Monte Carlo (kMC) simulations. The reaction rates for the reaction process database used in the kMC simulations were generated using the reactive force field. Using this strategy, we simulated nucleation, aggregation, and fluctuation processes for monoatomic high islands on Au(100) and modeled their equilibrium shape structures. Finally, by calculating the step line tension at different temperatures, we were able to make a direct comparison with available experimental data.