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

The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Audensity functional theory, structural properties, gold clusters3120J, 3110, 3640The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Audensity functional theory, structural properties, gold clusters3120J, 3110, 3640The 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.