Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters

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	Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters
	H. Q. Wang; X. Y. Kuang; H. F. Li
	2010
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	12 期号:19 页码:5156-5165
摘要	The geometrical structures, relative stabilities, and electronic properties of small bare gold clusters Au(n)(lambda) and bimetallic complexes of bare metal clusters with one copper atom Au(n-1)Cu(lambda) (charge lambda = 0, + 1, -1; 2 <= n <= 9) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold clusters in shape, and no three-dimensional isomers were obtained for neutral and anionic doped gold clusters. However, the geometries of Au(n-1)Cu(+) are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 7 atoms. The calculated dissociation energy and second difference energy as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Ionization potentials and electron detachment energies (both vertical and adiabatic) of Au(n)(lambda) and Au(n-1)Cu(lambda) clusters are discussed and compared with available experimental results. A good agreement between experimental and theoretical results suggests good prediction of the lowest energy structures for all clusters calculated in the present study.
部门归属	[wang, huai-qian; kuang, xiao-yu; li, hui-fang] 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;scukxy@163.com
关键词	Effective Core Potentials Ion Mobility Measurements Coinage Metal-clusters Molecular Calculations Photoelectron-spectroscopy Ionization-potentials Nanostructures Transition Anions Nanoparticles
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WOS记录号	WOS:000277359300031
引用统计	被引频次：89[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/321006/31497
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Q. Wang,X. Y. Kuang,H. F. Li. Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters[J]. Physical Chemistry Chemical Physics,2010,12(19):5156-5165.
APA	H. Q. Wang,X. Y. Kuang,&H. F. Li.(2010).Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.Physical Chemistry Chemical Physics,12(19),5156-5165.
MLA	H. Q. Wang,et al."Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters".Physical Chemistry Chemical Physics 12.19(2010):5156-5165.