Interaction between O2 and neutral/charged Aun (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations

被引：16

作者：

Zhao, Yu ^{[1
]}

Khetrapal, Navneet Singh ^{[1
]}

Li, Hui ^{[1
]}

Gao, Yi ^{[2
,3
]}

Zeng, Xiao Cheng ^{[1
]}

机构：

[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[2] Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 592卷

关键词：

GOLD CLUSTERS; MOLECULAR-OXYGEN; CATALYTIC-OXIDATION; BASIS-SETS; CO; ACTIVATION; ADSORPTION; COADSORPTION; TRANSITION; ENERGIES;

D O I：

10.1016/j.cplett.2013.12.029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have performed a benchmark study of molecular O-2 binding on Au-n (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Aun (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O-2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O-2 binding energy on neutral Au-3. (C) 2013 Elsevier B.V. All rights reserved.

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页码：127 / 131

页数：5

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