文献类型：期刊文献

英文题名：Structures and electronic properties of M@Au₆ (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation

作者：Zhang, M.[1];Chen, S.[1];Deng, Q. M.[1];He, L. M.[1];Zhao, L. N.[2];Luo, Y. H.[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Inst High Energy Phys, CAS Key Lab Biol Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China

年份：2010

卷号：58

期号：1

起止页码：117

外文期刊名：EUROPEAN PHYSICAL JOURNAL D

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000277247300013)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant No. 10905022) and the Foundation for the research starting of East China University of Science and Technology (Grant No. YK0157127).

语种：英文

摘要：The geometries and electronic properties of the 3p electrons atoms doped gold cluster: M@Au-6 clusters (M=Al, Si, P, S, Cl, Ar) have been systematically investigated by using relativistic all-electron density functional theory (VPSR) and scalar relativistic effective core potential Stuttgart/Dresden (SDD) basis. Generalized gradient approximation in the Perdue-Burke-Ernzerhof (PBE) functional form is chosen for geometry optimization. A number of new isomers are obtained for neutral M@Au-6 clusters. Both PBE/VPSR and PBE/SDD methods give similar lowest energy structure of each M@Au(6)cluster. With the exception of Ar@Au-6, all doped clusters show larger relative binding energies compared with pure Au-7 cluster. It is found that all the ground-state structures of the M@Au-6 clusters prefer the low symmetry structures, which is very different to the 3d transition-metal impurity doped Au-6 clusters. Our results are in excellent agreement with available experiment data.