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

doi:10.1021/jp108695z

IMR OpenIR

	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
	Zhao, Ya-Ru 1; Kuang, Xiao-Yu 1,2; Zheng, Bao-Bing 3; Li, Yan-Fang 1; Wang, Su-Juan 1
通讯作者	Kuang, Xiao-Yu(scu_kxy@163.com)
	2011-02-10
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 M2Aun (M = Ag, Cu; n = 1-10) and pure gold Au-n (n <= 12) clusters. The optimized geometries reveal that M-2 substituted Aun+2 clusters and one Au atom capped M2Aun-1 structures are dominant growth patterns of the stable alloyed M2Aun 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 Ag2Au4 and Cu2Au2 isomers are the most stable geometries of Ag2Aun and Cu2Aun clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further.
资助者	Education Ministry of China ; National Natural Science Foundation of China
DOI	10.1021/jp108695z
收录类别	SCI
语种	英语
资助项目	Education Ministry of China[20050610011] ; National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000286797900004
出版者	AMER CHEMICAL SOC
引用统计	被引频次：55[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/104407
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Baoji Univ Arts & Sci, Dept Phys, Baoji 721007, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Ya-Ru,Kuang, Xiao-Yu,Zheng, Bao-Bing,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	Zhao, Ya-Ru,Kuang, Xiao-Yu,Zheng, Bao-Bing,Li, Yan-Fang,&Wang, Su-Juan.(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	Zhao, Ya-Ru,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.