Year: 2011
Communications in Computational Physics, Vol. 10 (2011), Iss. 4 : pp. 920–939
Abstract
A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient's prefactor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster's center of mass. At low temperatures (below T=400K) the dominating mechanism responsible for the displacement of the cluster's center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T=800K) the dissociation and recombination of the clusters becomes more and more important.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.130410.031210a
Communications in Computational Physics, Vol. 10 (2011), Iss. 4 : pp. 920–939
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 20
-
Kinetic Monte Carlo simulations of the diffusion and shape evolution of single-layer clusters on a hexagonal lattice with and without external force
Curiotto, Stefano | Müller, Pierre | Cheynis, Fabien | Leroy, FrédéricApplied Surface Science, Vol. 552 (2021), Iss. P.149454
https://doi.org/10.1016/j.apsusc.2021.149454 [Citations: 4] -
Morphological evolution of Pt-modified nanoporous gold after thermal coarsening in reductive and oxidative environments
El-Zoka, A. A. | Langelier, B. | Botton, G. A. | Newman, R. C.npj Materials Degradation, Vol. 4 (2020), Iss. 1
https://doi.org/10.1038/s41529-020-00143-4 [Citations: 3] -
First-principles modeling of the highly dynamical surface structure of a MoS2 catalyst with S-vacancies
Wang, Po-Yuan | Chen, Bo-An | Lee, Yu-Chi | Chiu, Cheng-chauPhysical Chemistry Chemical Physics, Vol. 24 (2022), Iss. 39 P.24166
https://doi.org/10.1039/D2CP03384D [Citations: 5] -
Kinetic Monte Carlo approach for triangular‐shaped Pt islands on Pt(111) surfaces
Deák, Robert | Néda, Zoltánphysica status solidi (b), Vol. 249 (2012), Iss. 9 P.1709
https://doi.org/10.1002/pssb.201248193 [Citations: 8]