Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho)

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	Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho)
	H. F. Li; X. Y. Kuang; H. Q. Wang
	2011
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	375 期号:30-31 页码:2836-2844
摘要	Density functional calculations are performed to investigate the electronic and structural properties of M@Si(6) (M = Pr, Gd, Ho). Generalized Koopmans' theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES). Subsequently, a detailed comparison between previously published experimental PES spectra and the present theoretical simulations helps to identify the ground state structures. The most stable M@Si(6)(-) (M = Pr, Gd, Ho) is a three-dimensional structure with the lanthanide-metal atom sitting on top (or bottom) of the regular pentagonal bipyramid. Instead, the neutral species show the impurity as a four-coordinate atom in the equatorial plane of pentagonal bipyramid. Moreover, the nucleus independent chemical shift (NICS) is discussed at various points at and over or under the center of the Si(5) ring plane, and the negative NICS values support the aromatic character of the M@Si(6)(-) (M = Pr, Gd, Ho) clusters. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[li, hui-fang; kuang, xiao-yu; wang, huai-qian] 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. [wang, huai-qian] huaqiao univ, coll engn, quanzhou 362021, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;huifang0623@126.com scukxy@163.com
关键词	Density Functional Theory M@si(6)(-) (m = Pr Gd Photoelectron Spectra Ho) Clusters Electronic Properties Correlation-energy Basis-sets Si Density Pseudopotentials Approximation Exchange Anions Atoms
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30459
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. F. Li,X. Y. Kuang,H. Q. Wang. Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho)[J]. Physics Letters A,2011,375(30-31):2836-2844.
APA	H. F. Li,X. Y. Kuang,&H. Q. Wang.(2011).Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho).Physics Letters A,375(30-31),2836-2844.
MLA	H. F. Li,et al."Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho)".Physics Letters A 375.30-31(2011):2836-2844.