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Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si-6 (M = Pr, Gd, Ho)
Li, Hui-Fang1; Kuang, Xiao-Yu1,2; Wang, Huai-Qian1,3
Corresponding AuthorKuang, Xiao-Yu(scukxy@163.com)
2011-07-18
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume375Issue:30-31Pages:2836-2844
AbstractDensity 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.
KeywordDensity functional theory Photoelectron spectra M@Si-6(-) (M = Pr, Gd, Ho) clusters Electronic properties
Funding OrganizationEducation Ministry of China ; National Natural science Foundation of China
DOI10.1016/j.physleta.2011.06.015
Indexed BySCI
Language英语
Funding ProjectEducation Ministry of China[20050610011] ; National Natural science Foundation of China[10774103] ; National Natural science Foundation of China[10974138]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000293119600009
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:26[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105959
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.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
Recommended Citation
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.
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