文献类型：期刊文献

英文题名：Geometric structures and dipole moments of Pb_n (n=13-18) clusters from ab initio quantum-chemical calculations

作者：Lei, Yong-Min[1];Zhao, Li-Xia[1];Feng, Xiao-Juan[1];Zhang, Meng[1];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2010

卷号：948

期号：1-3

起止页码：11

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000277870600002)】；

基金：This work is financially supported by Science Foundation for The Excellent Youth Scholars of East China University of Science and Technology (Grant No. YK0157127).

语种：英文

外文关键词：Pb-n clusters; Geometric structures; Dipole moment

摘要：The lowest-energy structures and low-lying isomers of Pb-n (n = 13-18) clusters are obtained by using MP2 method. In the considered configuration and size range, it is found that the lowest-energy structures of Pb-n clusters favor compact structures, which is different from the prolate structures of Sri, clusters at the same size range. For the lowest-energy structures, our calculated dipole moments indicate that the Pb-14 and Pb-18 clusters possess large dipole moments, which are in good agreement with available experiment. (c) 2010 Elsevier B.V. All rights reserved.