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Indexed by:期刊论文

First Author:Tian, Dongxu

Correspondence Author:Tian, D (reprint author), Dalian Univ Technol, Sch Chem Engn, Dept Chem, Dalian 116024, Peoples R China.

Co-author:Zhao, Jijun

Date of Publication:2008-04-10

Journal:JOURNAL OF PHYSICAL CHEMISTRY A

Included Journals:PubMed、SCIE、EI

Volume:112

Issue:14

Page Number:3141-3144

ISSN No.:1089-5639

Abstract:Using density functional theory calculations, we compared four kinds of possible structural motifs of the medium-sized Au-n (n = 21-28) clusters, i.e., fcc-like, double-layered flat, tubular cage, and close-packed. Our results show strong competition between those structural motifs in the medium-sized gold clusters. Au-n (n = 21-23) adopt fcc-like structure owing to the high stability of tetrahedral Au-20. A structural transition from fcc-like to tubular occurs at Au-24, and the tubular motif continues at Au-27 and Au-28. Meanwhile, a double-layered flat structure was found at Au-25, and a pyramid-based structure at Au-26. The relationship between electronic properties and cluster geometry was also discussed.