期刊
CHEMICAL PHYSICS LETTERS
卷 421, 期 4-6, 页码 448-452出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.12.100
关键词
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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.
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