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

doi:10.1016/j.physleta.2011.06.015

IMR OpenIR

	Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si-6 (M = Pr, Gd, Ho)
	Li, Hui-Fang 1; Kuang, Xiao-Yu 1,2; Wang, Huai-Qian 1,3
通讯作者	Kuang, Xiao-Yu(scukxy@163.com)
	2011-07-18
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.
关键词	Density functional theory Photoelectron spectra M@Si-6(-) (M = Pr, Gd, Ho) clusters Electronic properties
资助者	Education Ministry of China ; National Natural science Foundation of China
DOI	10.1016/j.physleta.2011.06.015
收录类别	SCI
语种	英语
资助项目	Education Ministry of China[20050610011] ; National Natural science Foundation of China[10774103] ; National Natural science Foundation of China[10974138]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000293119600009
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：29[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/321006/105959
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Huaqiao Univ, Coll Engn, Quanzhou 362021, Peoples R China
推荐引用方式 GB/T 7714	Li, Hui-Fang,Kuang, Xiao-Yu,Wang, Huai-Qian. 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	Li, Hui-Fang,Kuang, Xiao-Yu,&Wang, Huai-Qian.(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	Li, Hui-Fang,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.