Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si-6 (M = Pr, Gd, Ho)
文献类型：期刊论文
| 作者 | Li, Hui-Fang1; Kuang, Xiao-Yu1,2; Wang, Huai-Qian1,3 |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2011-07-18 |
| 卷号 | 375期号:30-31页码:2836-2844 |
| 关键词 | Density functional theory Photoelectron spectra M@Si-6(-) (M = Pr, Gd, Ho) clusters Electronic properties |
| ISSN号 | 0375-9601 |
| DOI | 10.1016/j.physleta.2011.06.015 |
| 通讯作者 | Kuang, Xiao-Yu(scukxy@163.com) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000293119600009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Education Ministry of China ; National Natural science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/105958]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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