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

IMR OpenIR

	Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters
	Ai-Jie, Mao 1; Xiao-Yu, Kuang 1,2; Gang, Chen 3; Ya-Ru, Zhao 1; Yan-Fang, Li 1; Peng, Lu 1; Chi, Zhang 4
通讯作者	Ai-Jie, Mao(scu_mij@126.com)
	2011
发表期刊	MOLECULAR PHYSICS
ISSN	0026-8976
卷号	109 期号:11 页码:1485-1494
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.
关键词	neutral and anionic AunPd clusters geometrical configuration density function method
资助者	Fundamental Research Funds for the Central Universities ; National Natural Science Foundation
DOI	10.1080/00268976.2011.565731
收录类别	SCI
语种	英语
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
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000291198500008
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：11[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/321006/107089
专题	中国科学院金属研究所
通讯作者	Ai-Jie, Mao
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 3.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, 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.