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

作者：Boschen Jeffery S; Lee Jiyoung; Windus Theresa L; Evans James W; Liu Da Jiang^*

来源：Journal of Physical Chemistry C, 2016, 120(19): 10268-10274.

DOI：10.1021/acs.jpcc.6b00829

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.

• 出版日期2016-5-19