文献类型：期刊文献

中文题名：Density-functional investigation of 3d,4d,5d impurity doped Au_6 clusters

英文题名：Density-functional investigation of 3d, 4d, 5d impurity doped Au 6 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] Department of Physics, East China University of Science and Technology, Shanghai 200237, China

年份：2010

卷号：19

期号：4

起止页码：193

中文期刊名：Chinese Physics B

外文期刊名：Chinese Physics B

收录：CSTPCD;;EI(收录号：20101812905016);Scopus;CSCD:【CSCD2011_2012】；

语种：英文

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

外文关键词：Atoms - Ground state - Binding energy - Gold - Gold alloys - Binary alloys - Palladium alloys - Electronic properties - Isomers

摘要：The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation （CGA）. A number of structural isomers are considered to search the lowest-energy structures of M@Au6 clusters （M=3d, 4d and 5d transition-metal atoms）, and the transition metal atom locating in the centre of an Au6 ring is found to be in the ground state for all the M@Au6 clusters. All doped clusters, expect for Pd@Au6, show large relative binding energies compared with a pure Au7 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster.
The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au6 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@Au6 clusters (M 3d, 4d and 5d transition-metal atoms), and the transition metal atom locating in the centre of an Au6 ring is found to be in the ground state for all the M@Au6 clusters. All doped clusters, expect for PdAAu6, show large relative binding energies compared with a pure Au7 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster. ? 2010 Chinese Physical Society and IOP Publishing Ltd.