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

doi:10.1080/00268976.2010.521778

IMR OpenIR

	Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)
	Shao, Peng 1; Kuang, Xiao-Yu 1,2; Zhao, Ya-Ru 1; Wang, Huai-Qian 1; Li, Yan-Fang 1
通讯作者	Kuang, Xiao-Yu(scu_kxy@163.com)
	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 AunCa (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 AunCa (n = 3-8) clusters. Ca-substituted Aun+1 clusters, as well as Au-capped Aun-1Ca clusters, are dominant growth patterns for the AunCa clusters. The relative stabilities of AunCa 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 Au2Ca isomer is the most stable structure for small size AunCa (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 AunCa (n = 1-8) clusters have been analysed further.
关键词	AunCa clusters geometrical configuration density function method
资助者	National Natural Science Foundation of China
DOI	10.1080/00268976.2010.521778
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000286925600013
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：14[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/321006/104420
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
推荐引用方式 GB/T 7714	Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,et al. Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)[J]. MOLECULAR PHYSICS,2011,109(2):315-323.
APA	Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,Wang, Huai-Qian,&Li, Yan-Fang.(2011).Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8).MOLECULAR PHYSICS,109(2),315-323.
MLA	Shao, Peng,et al."Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)".MOLECULAR PHYSICS 109.2(2011):315-323.