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Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

TitleSize Dependence of S-bonding on (111) Facets of Cu Nanoclusters
Publication TypeJournal Article
Year of Publication2016
AuthorsBoschen, JS, Lee, J, Windus, TL, Evans, JW, Liu, DJ
JournalJournal of Physical Chemistry C
Volume120
Pagination10268-10274
Date Published05
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000376417500019
Keywordsatoms, augmented-wave method, basis-set, chemistry, density, effective core potentials, energy, Materials Science, molecular calculations, nanoparticles, simple metal-clusters, sulfur, Technology - Other Topics
Abstract

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of similar to 300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew-Burke-Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.

DOI10.1021/acs.jpcc.6b00829
Custom 1

Chemical Physics

Alternate JournalJ. Phys. Chem. C