Density functional study of the interaction of molecular oxygen with small neutral and charged silver clusters

被引：47

作者：

Zhou, H ^{[1
]}

Li, ZH ^{[1
]}

Wang, WN ^{[1
]}

Fan, KN ^{[1
]}

机构：

[1] Fudan Univ, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Ctr Theoret Chem Phys, Shanghai 200433, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 421卷 / 4-6期

基金：

中国国家自然科学基金; 上海市自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2005.12.100

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：

O-2 adsorption on small neutral, anionic and cationic silver clusters Ag-n (n = 1-7) has been studied by using the PW91PW91 density functional method. The adsorption energies of O-2 on the anionic and neutral clusters have an odd-even alternation pattern clearly, and our calculations give the same adsorption behavior of O-2 on silver cluster anions as the experimental measurements. The adsorption energies on the cationic clusters, instead, are generally smaller than those on the anionic and neutral clusters, and reach a local maximum at Ag4O2+. Natural bond orbital analyses show that electrons mostly transfer from silver atoms to molecular O-2 except for the smallest silver cluster cations (n = 1-3). (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：448 / 452

页数：5

共 33 条

[1] Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n = 1 and 2 [J].