Volume 10, Issue 4
A Kinetic Monte Carlo Approach for Self-diffusion of Pt Atom Clusters on a Pt(111) Surface

R. Deák, Z. Néda & P. B. Barna

Commun. Comput. Phys., 10 (2011), pp. 920-939.

Published online: 2011-10

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  • 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.

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@Article{CiCP-10-920, author = {R. Deák, Z. Néda and P. B. Barna}, title = {A Kinetic Monte Carlo Approach for Self-diffusion of Pt Atom Clusters on a Pt(111) Surface}, journal = {Communications in Computational Physics}, year = {2011}, volume = {10}, number = {4}, pages = {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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.130410.031210a}, url = {http://global-sci.org/intro/article_detail/cicp/7469.html} }
TY - JOUR T1 - A Kinetic Monte Carlo Approach for Self-diffusion of Pt Atom Clusters on a Pt(111) Surface AU - R. Deák, Z. Néda & P. B. Barna JO - Communications in Computational Physics VL - 4 SP - 920 EP - 939 PY - 2011 DA - 2011/10 SN - 10 DO - http://dor.org/10.4208/cicp.130410.031210a UR - https://global-sci.org/intro/cicp/7469.html KW - AB -

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.

R. Deák, Z. Néda & P. B. Barna. (1970). A Kinetic Monte Carlo Approach for Self-diffusion of Pt Atom Clusters on a Pt(111) Surface. Communications in Computational Physics. 10 (4). 920-939. doi:10.4208/cicp.130410.031210a
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