Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)

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	Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)
	P. Shao; X. Y. Kuang; Y. R. Zhao; H. Q. Wang; Y. F. Li
	2011
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	109 期号:2 页码:315-323
摘要	The geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters Au(n)Ca (n = 1-8) have been systematically investigated by employing density functional method at the BP86 level. The optimised geometries show that the ground-state structures are planar structures for Au(n)Ca (n = 3-8) clusters. Ca-substituted Au(n+1) clusters, as well as Au-capped Au(n-1)Ca clusters, are dominant growth patterns for the AunCa clusters. The relative stabilities of Au(n)Ca clusters for the ground-state structures are analysed based on the averaged binding energies, fragmentation energies and second-order difference of energies. The calculated results reveal that the Au(2)Ca isomer is the most stable structure for small size Au(n)Ca (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Subsequently, charge transfers and magnetic moment of Au(n)Ca (n = 1-8) clusters have been analysed further.
部门归属	[shao, peng; kuang, xiao-yu; zhao, ya-ru; wang, huai-qian; li, yan-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;scu_kxy@163.com
关键词	Au(n)Ca Clusters Geometrical Configuration Density Function Method Bonding Properties Basis-set Potentials Transition Molecules Anions Atoms
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30646
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Shao,X. Y. Kuang,Y. R. Zhao,et al. Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)[J]. Molecular Physics,2011,109(2):315-323.
APA	P. Shao,X. Y. Kuang,Y. R. Zhao,H. Q. Wang,&Y. F. Li.(2011).Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8).Molecular Physics,109(2),315-323.
MLA	P. Shao,et al."Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)".Molecular Physics 109.2(2011):315-323.