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Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters

TitleComparison of S-adsorption on (111) and (100) facets of Cu nanoclusters
Publication TypeJournal Article
Year of Publication2016
AuthorsBoschen, JS, Lee, J, Windus, TL, Evans, JW, Thie, PA, Liu, DJ
JournalJournal of Chemical Physics
Volume145
Pagination164312
Date Published10
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000387586200032
Keywordsatoms, basis-sets, chemistry, clusters, cu(111), density, metals, molecular calculations, physics, potentials
Abstract

surface systems. From site-projected density of states analysis using the smearing technique, we show that S adsorbed on a 4fh site has similar bonding interactions with the substrate as that on a 3fh site, but with much weaker antibonding interactions. Published by AIP Publishing.

DOI10.1063/1.4966193
Custom 1

Chemical Physics

Custom 2

NSF

Alternate JournalJ. Chem. Phys.