文献类型：期刊文献

英文题名：A density functional theory study of the Au₇H_n (n=1-10) clusters

作者：Zhang, Meng[1];He, Li-Ming[1];Zhao, Li-Xia[1];Feng, Xiao-Juan[1];Cao, Wei[2];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Univ Fribourg, Dept Phys, CH-1700 Fribourg, Switzerland

年份：2009

卷号：911

期号：1-3

起止页码：65

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000270067500011)】；

基金：This work is partially financially supported by the National Natural Science Foundation of China (Grant No. 10747130), the Swiss National Science Foundations, and the Foundation for the research starting of East China University of Science and Technology (Grant No. YK0157103).

语种：英文

外文关键词：Density functional theory; Structural properties; Magnetic properties; Small gold clusters

摘要：The geometries, electronic, and magnetic properties of the Au7Hn (n = 1-10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au-7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au-7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even-odd alternation of the magnetic moments is observed in the Au7Hn systems indicating Au7Hn clusters possess tunable magnetic properties by adding even or odd number of H atoms. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.