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

doi:10.1016/j.physb.2011.05.002

IMR OpenIR

	Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters
	Die Dong 1,2; Kuang Xiao-Yu 2,3; Zhu Bing 1; Guo Jian-Jun 1
通讯作者	Die Dong(science_dd@163.com)
	2011-09-01
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	406 期号:17 页码:3160-3165
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.
关键词	AunSc cluster Geometrical structure Electronic and magnetic property
资助者	Education Department of Sichuan Province ; National Natural Science Found of China
DOI	10.1016/j.physb.2011.05.002
收录类别	SCI
语种	英语
资助项目	Education Department of Sichuan Province[2006B042] ; National Natural Science Found of China[10774103]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000293030100008
出版者	ELSEVIER SCIENCE BV
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/321006/104076
专题	中国科学院金属研究所
通讯作者	Die Dong
作者单位	1.Xihua Univ, Sch Phys & Chem, 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,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.