Density-functional investigation of 3d,4d,5d impurity doped Au6 clusters

doi:10.1088/1674-1056/19/4/043103

摘要/Abstract

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.

Abstract: 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.

Key words: density functional theory, structural properties, gold clusters

中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

61.46.Bc

73.22.-f (Electronic structure of nanoscale materials and related systems) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)

张孟, 冯晓娟, 赵丽霞, 贺黎明, 罗有华. Density-functional investigation of 3d,4d,5d impurity doped Au₆ clusters[J]. 中国物理B, 2010, 19(4): 43103-043103.

Zhang Meng(张孟), Feng Xiao-Juan(冯晓娟), Zhao Li-Xia(赵丽霞), He Li-Ming(贺黎明), and Luo You-Hua(罗有华). Density-functional investigation of 3d,4d,5d impurity doped Au₆ clusters[J]. Chin. Phys. B, 2010, 19(4): 43103-043103.

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Density-functional investigation of 3d,4d,5d impurity doped Au₆ clusters

Density-functional investigation of 3d,4d,5d impurity doped Au₆ clusters

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