A kinetic Monte Carlo approach for self-diffusion of Pt Atom Clusters on a Pt(111) Surface

R. Deák, Z. Néda, P. B. Barna

Research output: Contribution to journalArticle

1 Citation (Scopus)

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 theoreticalworks. 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.

Original languageEnglish
Pages (from-to)920-939
Number of pages20
JournalCommunications in Computational Physics
Volume10
Issue number4
DOIs
Publication statusPublished - Oct 2011

Keywords

  • Diffusion coefficient
  • Kinetic Monte Carlo methods
  • Surface diffusion

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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