Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters

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	Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters
	S. J. Wang; X. Y. Kuang; C. Lu; Y. F. Li; Y. R. Zhao
	2011
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	13 期号:21 页码:10119-10130
摘要	A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV.
部门归属	[wang, su juan; kuang, xiao yu; li, yan fang; zhao, ya ru] 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. [lu, cheng] nanyang normal univ, dept phys, nanyang 473061, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kuang@163.com
关键词	Effective Core Potentials Density-functional Theory Ab-initio Molecular Calculations Photoelectron-spectroscopy Au Ni Alloys Anions Cu
URL	查看原文
WOS记录号	WOS:000290732000023
引用统计	被引频次：24[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/321006/30741
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. J. Wang,X. Y. Kuang,C. Lu,et al. Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters[J]. Physical Chemistry Chemical Physics,2011,13(21):10119-10130.
APA	S. J. Wang,X. Y. Kuang,C. Lu,Y. F. Li,&Y. R. Zhao.(2011).Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.Physical Chemistry Chemical Physics,13(21),10119-10130.
MLA	S. J. Wang,et al."Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters".Physical Chemistry Chemical Physics 13.21(2011):10119-10130.

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