Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters

doi:10.1016/j.physb.2011.05.002

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	Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters
	Die Dong 1,2; Kuang Xiao-Yu 1,3; Zhu Bing 2; Guo Jian-Jun 2
刊名	PHYSICA B-CONDENSED MATTER
	2011-09-01
卷号	406 期号:17 页码:3160-3165
关键词	AunSc cluster Geometrical structure Electronic and magnetic property
ISSN号	0921-4526
DOI	10.1016/j.physb.2011.05.002
通讯作者	Die Dong(science_dd@163.com)
英文摘要	Geometrical, electronic, and magnetic properties of the Sc-doped gold clusters, AunSc (n=1-8), have been studied using the density-functional theory within the generalized gradient approximation. An extensive structural search shows that the Sc atom in low-energy AunSc isomers tends to occupy the most highly coordinated position. The substitution of a Sc atom for an Au atom in the Aun+1 cluster markedly changes the structure of the host cluster. Moreover, we confirm that the ground-state Au6Sc cluster has a distortion to a lower D-2h symmetry. The relative stabilities and electronic properties of the lowest-energy AunSc clusters are analyzed based on the averaged binding energies, second-order energy differences, fragmentation energies, chemical hardnesses, and HOMO-LUMO gaps. It is found that the magic Au3Sc cluster can be perceived as a superatom with high chemical stability and its HOMO-LUMO gap is larger than that of the closed-shell Zr@Au-14 cluster. The high symmetry and spin multiplicity of the Au3Sc and Au6Sc clusters are responsible for their large vertical ionization potential and electron affinity. The magnetism calculations indicate that the magnetic moment of the Sc atom in the ground-state AunSc (n=2-8) clusters gradually decreases for even n and is completely quenched for odd n. (C) 2011 Elsevier B.V. All rights reserved.
资助项目	Education Department of Sichuan Province[2006B042] ; National Natural Science Found of China[10774103]
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000293030100008
资助机构	Education Department of Sichuan Province ; National Natural Science Found of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/104071]
专题	金属研究所_中国科学院金属研究所
通讯作者	Die Dong
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Xihua Univ, Sch Phys & Chem, Chengdu 610039, 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,Zhu Bing,et al. Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters[J]. PHYSICA B-CONDENSED MATTER,2011,406(17):3160-3165.
APA	Die Dong,Kuang Xiao-Yu,Zhu Bing,&Guo Jian-Jun.(2011).Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters.PHYSICA B-CONDENSED MATTER,406(17),3160-3165.
MLA	Die Dong,et al."Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters".PHYSICA B-CONDENSED MATTER 406.17(2011):3160-3165.