Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters

doi:10.1080/00268976.2011.565731

CORC > 金属研究所 > 中国科学院金属研究所

	Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters
	Ai-Jie, Mao 2; Xiao-Yu, Kuang 2,3; Gang, Chen 1; Ya-Ru, Zhao 2; Yan-Fang, Li 2; Peng, Lu 2; Chi, Zhang 4
刊名	MOLECULAR PHYSICS
	2011
卷号	109 期号:11 页码:1485-1494
关键词	neutral and anionic AunPd clusters geometrical configuration density function method
ISSN号	0026-8976
DOI	10.1080/00268976.2011.565731
通讯作者	Ai-Jie, Mao(scu_mij@126.com)
英文摘要	The ab initio method based on density functional theory at the B3PW91 level has been applied to study the geometric, electronic, and magnetic properties of neutral and anionic AunPd (n = 1-9) clusters. The results show that the most stable geometric structures adopt a three-dimensional structure for neutral Au7Pd and Au8Pd clusters, but for anionic clusters, no three-dimensional lowest-energy structures were obtained. The relative stabilities of neutral and anionic AunPd clusters were analysed by means of the dependent relationships between the binding energies per atom, the dissociation energies, the second-order difference of energies, the HOMO-LUMO energy gaps and the cluster size n, and a local odd-even alternation phenomenon was found. Natural population analysis indicates the sequential transfer from the Pd atom to the Au-n frame in Au1,2,3,5Pd and Au2,3Pd- clusters, and from the Au-n frame to the Pd atom in other clusters. Much to our surprise, irrespective of whether it is the total magnetic moment or the local magnetic moment, the magnetic moment presents an odd-even alternation phenomenon as a function of the cluster size n. The magnetic effects are mainly localized on the various atoms (Au or Pd) for different cluster size n.
资助项目	Fundamental Research Funds for the Central Universities[2009SCU11134] ; National Natural Science Foundation[10774103] ; National Natural Science Foundation[10974138]
WOS研究方向	Physics
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000291198500008
资助机构	Fundamental Research Funds for the Central Universities ; National Natural Science Foundation
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/107088]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ai-Jie, Mao
作者单位	1.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 4.Sichuan Tianyi Univ, Chengdu 610100, Peoples R China
推荐引用方式 GB/T 7714	Ai-Jie, Mao,Xiao-Yu, Kuang,Gang, Chen,et al. Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters[J]. MOLECULAR PHYSICS,2011,109(11):1485-1494.
APA	Ai-Jie, Mao.,Xiao-Yu, Kuang.,Gang, Chen.,Ya-Ru, Zhao.,Yan-Fang, Li.,...&Chi, Zhang.(2011).Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters.MOLECULAR PHYSICS,109(11),1485-1494.
MLA	Ai-Jie, Mao,et al."Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters".MOLECULAR PHYSICS 109.11(2011):1485-1494.