Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag(2)-doped Si(n) (n=1-11) Clusters: A Density-Functional Investigation

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	Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag(2)-doped Si(n) (n=1-11) Clusters: A Density-Functional Investigation
	Y. R. Zhao; X. Y. Kuang; S. J. Wang; Y. F. Li; P. Lu
	2011
发表期刊	Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
ISSN	0932-0784
卷号	66 期号:5 页码:353-362
摘要	An ab initio method based on the density functional theory has been employed to investigate the behaviours of the bimetallic Ag(2)-doped silicon clusters at a size of n = 1-11. The possible geometrical configurations, growth-pattern behaviours, stabilities, energy gaps, and electronic properties are presented and discussed. The optimized geometries reveal that the silicon atom surface-capped and silver atom substituted 3D structures are dominant growth patterns. The calculated averaged binding energy, fragmentation energy, and the second-order difference of energy manifest that the most stable structures of Ag(2)Si(n) (n = 1-11) clusters are Ag(2)Si(2) and Ag(2)Si(5) isomers, which is in qualitative agreement with the AgSi(n) clusters. In addition, the gap between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) exhibits that the Ag(2)Si(3) and Ag(2)Si(5) isomers have dramatically enhanced chemical stability. Natural population analysis shows that the charge-transfer phenomena are coincidence with the AgSi(n) clusters but different from Mo(2)Si(n) systems. Furthermore, the dipole moments of stable Ag(2)Si(n) (n = 1-11) display a pronounced odd-even oscillation with the number of silicon atoms.
部门归属	[zhao, ya-ru; kuang, xiao-yu; wang, su-juan; li, yan-fang; lu, peng] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kxy@163.com
关键词	Ag-si Cluster Geometric Configuration Density Function Method Laser-absorption Spectroscopy Flight Mass-spectroscopy Supersonic Molecular-beam Small Silicon Clusters Gold Silicides Copper Silicide States Silver Ions
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30960
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. R. Zhao,X. Y. Kuang,S. J. Wang,et al. Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag(2)-doped Si(n) (n=1-11) Clusters: A Density-Functional Investigation[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2011,66(5):353-362.
APA	Y. R. Zhao,X. Y. Kuang,S. J. Wang,Y. F. Li,&P. Lu.(2011).Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag(2)-doped Si(n) (n=1-11) Clusters: A Density-Functional Investigation.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,66(5),353-362.
MLA	Y. R. Zhao,et al."Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag(2)-doped Si(n) (n=1-11) Clusters: A Density-Functional Investigation".Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences 66.5(2011):353-362.