Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters

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	Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters
	Y. R. Zhao; X. Y. Kuang; B. B. Zheng; Y. F. Li; S. J. Wang
	2011
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	115 期号:5 页码:569-576
摘要	The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures, relative stabilities, growth-pattern behaviors, and electronic properties of small bimetallic M(2)Au(n) (M = Ag, Cu; n = 1-10) and pure gold Au(n) (n <= 12) clusters. The optimized geometries reveal that M(2) substituted Au(n+2) clusters and one Au atom capped M(2)Au(n-1) structures are dominant growth patterns of the stable alloyed M(2)Au(n) clusters. The calculated averaged atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of the cluster size exhibit a pronounced even odd alternation phenomenon. The analytic results exhibit that the planar structure Ag(2)Au(4) and Cu(2)Au(2) isomers are the most stable geometries of Ag(2)Au(n) and Cu(2)Au(n) clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further.
部门归属	[zhao, ya-ru; kuang, xiao-yu; li, yan-fang; wang, su-juan] 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. [zheng, bao-bing] baoji univ arts & sci, dept phys, baoji 721007, 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	Effective Core Potentials Transition-metal Atoms Density-functional Theory Photoelectron-spectroscopy Molecular Calculations Silver Clusters Fluorescence Spectroscopy Polarizability Anions Adsorption
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30961
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,B. B. Zheng,et al. Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters[J]. Journal of Physical Chemistry A,2011,115(5):569-576.
APA	Y. R. Zhao,X. Y. Kuang,B. B. Zheng,Y. F. Li,&S. J. Wang.(2011).Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters.Journal of Physical Chemistry A,115(5),569-576.
MLA	Y. R. Zhao,et al."Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters".Journal of Physical Chemistry A 115.5(2011):569-576.