Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters
详细信息 查看全文
- 作者：Jeffery S. Boschen ; Jiyoung Lee ; Theresa L. Windus ; James W. Evans ; Da-Jiang Liu
- 刊名：Journal of Physical Chemistry C
- 出版年：2016
- 出版时间：May 19, 2016
- 年：2016
- 卷：120
- 期：19
- 页码：10268-10274
- 全文大小：425K
- 年卷期：0
- ISSN：1932-7455
文摘
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.