Atomistic modeling of the directed-assembly of bimetallic Pt-Ru nanoclusters on Ru(0001)-supported monolayer graphene

TitleAtomistic modeling of the directed-assembly of bimetallic Pt-Ru nanoclusters on Ru(0001)-supported monolayer graphene
Publication TypeJournal Article
Year of Publication2013
AuthorsHan Y, Engstfeld AK, Behm RJ, Evans JW
Journal TitleJournal of Chemical Physics
Volume138
Pages134703
Date Published04
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000317788500047
Keywordsbasis-set, bilayer, cluster growth, film growth, island growth, metal, ru(0001), scanning-tunneling-microscopy, size, total-energy calculations, wave
Abstract

The formation of Pt-Ru nanoclusters (NCs) by sequential deposition of Pt and Ru on a periodically rumpled graphene sheet supported on Ru(0001) is analyzed by atomistic-level modeling and kinetic Monte Carlo simulations. The "coarse-scale" periodic variation of the adsorption energy of metal adatoms across the graphene sheet directs the assembly of NCs to a periodic array of thermodynamically preferred locations. The modeling describes not only just the NC densities and size distributions, but also the composition distribution for mixed NCs. A strong dependence of these quantities on the deposition order is primarily related to different effective mobilities of Pt and Ru on the supported graphene. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798348]

URL<Go to ISI>://WOS:000317788500047
DOI10.1063/1.4798348