Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters

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	Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters
	P. Lu; X. Y. Kuang; A. J. Mao; Z. H. Wang; Y. R. Zhao
	2011
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	109 期号:16 页码:2057-2068
摘要	The structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v = 0, +/- 1) have been systematically investigated using density functional theory. The results show that the ground state optimal structures of the cationic and neutral clusters are found to be planar up to n 3 and 9, respectively. However, for the anionic clusters, no three-dimensional lowest-energy structures are obtained according to DFT calculations. The calculated binding energy and dissociation energy as a function of cluster size exhibit odd-even alternations. The natural population analysis indicates that in Au(n)Ag(v) clusters charges transfer from the Ag atom to the Au frames. The trends for the vertical detachment energies, adiabatic electron affinities, adiabatic ionization potentials, and chemical hardness of Au(n)Ag(v) clusters, as the cluster size increases, are studied in detail and compared with the available experimental data.
部门归属	[lu, peng; kuang, xiao-yu; mao, ai-jie; wang, zhen-hua; 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.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kxy@163.com
关键词	Silver-doped Gold Cluster Geometric Structure Electronic Property Density Functional Theory Relative Stability Density-functional Calculations Ion Mobility Measurements Effective Core Potentials Molecular Calculations Photoelectron-spectroscopy Nanostructures Transition Oxidation Anions Shape
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30563
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Lu,X. Y. Kuang,A. J. Mao,et al. Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters[J]. Molecular Physics,2011,109(16):2057-2068.
APA	P. Lu,X. Y. Kuang,A. J. Mao,Z. H. Wang,&Y. R. Zhao.(2011).Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters.Molecular Physics,109(16),2057-2068.
MLA	P. Lu,et al."Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters".Molecular Physics 109.16(2011):2057-2068.