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Structures and electronic properties of M@Au-6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation
Zhang, M; Chen, S; Deng, QM; He, LM; Zhao, LN; Luo, YH; Zhao LN(赵丽娜)
2010
发表期刊EUROPEAN PHYSICAL JOURNAL D
卷号58期号:1页码:#REF!
通讯作者Zhang, M (reprint author), E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China.
摘要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.
文章类型Article
学科领域Optics; Physics
DOI10.1140/epjd/e2010-00040-9
收录类别SCI
WOS类目Optics ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000277247300013
引用统计
被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/226272
专题多学科研究中心
推荐引用方式
GB/T 7714
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!.
APA 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!.
MLA 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!.
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