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

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	Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters
	D. Die; X. Y. Kuang; B. Zhu; J. J. Guo
	2011
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, Au(n)Sc (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 Au(n)Sc isomers tends to occupy the most highly coordinated position. The substitution of a Sc atom for an Au atom in the Au(n+1) cluster markedly changes the structure of the host cluster. Moreover, we confirm that the ground-state Au(6)Sc cluster has a distortion to a lower D(2h) symmetry. The relative stabilities and electronic properties of the lowest-energy Au(n)Sc 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 Au(3)Sc 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 Au(3)Sc and Au(6)Sc 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 Au(n)Sc (n=2-8) clusters gradually decreases for even n and is completely quenched for odd n. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[die dong; zhu bing; guo jian-jun] xihua univ, sch phys & chem, chengdu 610039, peoples r china. [die dong; kuang xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;die, d (reprint author), xihua univ, sch phys & chem, chengdu 610039, peoples r china;science_dd@163.com
关键词	Au(n)Sc Cluster Geometrical Structure Electronic And Magnetic Property Effective Core Potentials Molecular Calculations Gold Clusters Oxidation Catalysts
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30301
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Die,X. Y. Kuang,B. Zhu,et al. Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters[J]. Physica B-Condensed Matter,2011,406(17):3160-3165.
APA	D. Die,X. Y. Kuang,B. Zhu,&J. J. Guo.(2011).Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters.Physica B-Condensed Matter,406(17),3160-3165.
MLA	D. Die,et al."Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters".Physica B-Condensed Matter 406.17(2011):3160-3165.

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