First-principle study of AunFe (n=1-7) clusters

doi:10.1016/j.theochem.2009.02.009

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	First-principle study of AunFe (n=1-7) clusters
	Die Dong 1,2; Kuang Xiao-Yu 2,3; Guo Jian-Jun 1; Zheng Ben-Xia 1
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2009-05-30
卷号	902 期号:1-3 页码:54-58
关键词	AunFe clusters Geometrical structure Relative stability Magnetic moment Density functional method
ISSN号	0166-1280
DOI	10.1016/j.theochem.2009.02.009
通讯作者	Kuang Xiao-Yu(scu_kxy@163.com)
英文摘要	The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, AunFe (n = 1-7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the AunFe clusters are obtained along with their electronic states. The results show that the ground-state AunFe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of AunFe clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, second-order difference of energies, and HOMO-LUMO energy gaps. It is found that the Au2Fe and Au4Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state AunFe clusters, which are magnetic, indicate that the total magnetic moment of the clusters is mainly localized on the Fe atom and two magic clusters are larger in total magnetic moments than others. (C) 2009 Elsevier B.V. All rights reserved.
资助项目	Education Department of Sichuan Province[200613042] ; Xihua University[Zg0723304] ; National Natural Science Foundation of China[10774103]
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000265804300008
资助机构	Education Department of Sichuan Province ; Xihua University ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/96494]
专题	金属研究所_中国科学院金属研究所
通讯作者	Kuang Xiao-Yu
作者单位	1.Xihua Univ, Inst Appl Phys, Chengdu 610039, 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
推荐引用方式 GB/T 7714	Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,et al. First-principle study of AunFe (n=1-7) clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,902(1-3):54-58.
APA	Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2009).First-principle study of AunFe (n=1-7) clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,902(1-3),54-58.
MLA	Die Dong,et al."First-principle study of AunFe (n=1-7) clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 902.1-3(2009):54-58.