Zhang, M (reprint author), E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China.
The geometries and electronic properties of the 3p electrons atoms doped gold cluster: M@Au-6 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@Au-6 clusters. Both PBE/VPSR and PBE/SDD methods give similar lowest energy structure of each M@Au(6)cluster. With the exception of Ar@Au-6, 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@Au-6 clusters prefer the low symmetry structures, which is very different to the 3d transition-metal impurity doped Au-6 clusters. Our results are in excellent agreement with available experiment data.
Zhang, M,Chen, S,Deng, QM,et al. Structures and electronic properties of M@Au-6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation[J]. EUROPEAN PHYSICAL JOURNAL D,2010,58(1):#REF!.
Zhang, M.,Chen, S.,Deng, QM.,He, LM.,Zhao, LN.,...&赵丽娜.(2010).Structures and electronic properties of M@Au-6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation.EUROPEAN PHYSICAL JOURNAL D,58(1),#REF!.
Zhang, M,et al."Structures and electronic properties of M@Au-6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation".EUROPEAN PHYSICAL JOURNAL D 58.1(2010):#REF!.