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] Department of Physics, East China University of Science and Technology, Shanghai 200237, China; [2] CAS Key Lab for Biological Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Beijing 100049, 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：EI(收录号：20214611169209)

语种：英文

外文关键词：Isomers - Density functional theory - Binding energy - Ground state - Transition metals

摘要：The geometries and electronic properties of the 3p electrons atoms doped gold cluster: M@Au6 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@Au6 clusters. Both PBE/VPSR and PBE/SDD methods give similar lowest energy structure of each M@Au6cluster. With the exception of Ar@Au6, 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@Au6 clusters prefer the low symmetry structures, which is very different to the 3d transition-metal impurity doped Au6 clusters. Our results are in excellent agreement with available experiment data. ? 2010 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.