文献类型：期刊文献

英文题名：Exploring stability of 32-atom gold-silver mixed clusters

作者：Deng, Qing-Ming[1];Zhao, Li-Xia[1];Feng, Xiao-Juan[1];Zhang, Meng[1];Zhang, Wen-Li[2];Fang, Bin[3];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Inst Nucl Technol Applicat, Shanghai 200237, Peoples R China

年份：2011

卷号：976

期号：1-3

起止页码：183

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000296949800026)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant 10747130) and the Foundation for the research starting of East China University of Science and Technology (Grant YK0157133).

语种：英文

外文关键词：Density functional theory; Au32-nAgn (n=1; 31) clusters; Hollow cage-like configurations; Space-filling structures

摘要：In the frame of density functional theory, the lowest energy structures of Au32-nAgn (n = 1-31) clusters are discussed by considering the hollow cage-like and space-filling structures. The calculated results show that the hollow cage-like and space-filling structures are competitive in energy. For Au32-nAgn clusters with sizes n = 1, 2, 5-8, 11, 12, 16, and 18, the hollow cage-like structures are their lowest energy structures. And for the clusters with other sizes, the space-filling structures are the corresponding lowest energy structures. In addition, the Au31Ag cluster with the hollow cage-like configuration is found to be highly stable in structure, and even more stable than the icosahedral Au-32 cluster. It believes that the experimentalists are interested in the finding above. (C) 2011 Elsevier B.V. All rights reserved.