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Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

TitleAdsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations
Publication TypeJournal Article
Year of Publication2015
AuthorsHan, Y, Evans, JW
JournalJournal of Chemical Physics
Volume143
Pagination164706
Date Published10
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000364235800051
Keywordsaugmented-wave, basis-set, elastic band method, function, graphene/ru(0001), initio molecular-dynamics, metals, method, saddle-points, surface-energy, total-energy calculations, work
Abstract

wer local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. This in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001). (C) 2015 AIP Publishing LLC.

DOI10.1063/1.4934349
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Chemical Physics