文献类型：期刊文献

英文题名：Structural growth sequences and electronic properties of gold clusters: Highly symmetric tubelike cages

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

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

年份：2009

卷号：404

期号：12-13

起止页码：1705

外文期刊名：PHYSICA B-CONDENSED MATTER

收录：;EI(收录号：20092012080695);WOS:【SCI-EXPANDED(收录号:WOS:000266863800018)】；

基金：This work is financially supported in part by the National Natural Science Foundation of China (Grant no. 10174086) and the Foundation for the research starting of East China University of Science and Technology (Grant no. YK0142109).

语种：英文

外文关键词：Au-n clusters; Equilibrium geometries; Electronic properties

摘要：The structural growth sequences and electronic properties of Au-n (n = 14 + 6m and m = 0, 1, 2, 3,4, 5, 6, and 10) clusters have been investigated using the DMol(3) DFT package. The structures of Au-n (n = 20, 26, 32, 38, 44, 50, and 74) are obtained in turn by directly adding a gold ring of six atoms on the tubelike configuration of Au-14 cluster. These tubelike gold clusters are all highly symmetric cages. Their average atomic coordination numbers, nearest-neighbor distances and average tube radius are very near. The average binding energies of Au-n clusters increase substantially with size n. Au-14, Au-26, and Au-44 have larger energy gaps and ionization potentials than their neighboring clusters. During the studied clusters, Au-74 cluster has the highest average energy, ionization potential and the lowest electron affinity, which are corresponding to its highest structural and chemical stability, respectively. (C) 2009 Elsevier B.V. All rights reserved.