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

Journal Article · Thu Apr 21 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b00829· OSTI ID:1326825

Boschen, Jeffery S. ^[1]; Lee, Jiyoung ^[1]; Windus, Theresa L. ^[1]; Evans, James W. ^[2]; Liu, Da-Jiang ^[3]

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1. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
3. Ames Lab. and Iowa State Univ., Ames, IA (United States)

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 ~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.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-07CH11358
• OSTI ID: 1326825
• Report Number(s): IS-J-9024
• Journal Information: Journal of Physical Chemistry. C, Vol. 120, Issue 19; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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