文献类型：期刊文献

英文题名：Density-functional investigation of 3d, 4d, 5d impurity doped Au₆ clusters

作者：Zhang Meng[1];Feng Xiao-Juan[1];Zhao Li-Xia[1];He Li-Ming[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：19

期号：4

外文期刊名：CHINESE PHYSICS B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000276936200031)】；

语种：英文

外文关键词：density functional theory; structural properties; gold clusters

摘要：The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au-6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation (GGA). A number of structural isomers are considered to search the lowest-energy structures of M@Au-6 clusters (M = 3d, 4d and 5d transition-metal atoms), and the transition metal atom locating in the centre of an Au-6 ring is found to be in the ground state for all the M @ Au-6 clusters. All doped clusters, expect for Pd@Au-6, show large relative binding energies compared with a pure Au 7 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Au-6 ring and promote the formation of a new binary alloy cluster.