Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters
文献类型：期刊论文
| 作者 | Xu, Hong-Guang3; Wu, Miao Miao1,2; Zhang, Zeng-Guang3; Yuan, Jinyun3; Sun, Qiang1,2; Zheng, Weijun3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012-03-14 |
| 卷号 | 136期号:10 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3692685 |
| 英文摘要 | We conducted a combined anion photoelectron spectroscopy and density functional theory study on the structural evolution of copper-doped silicon clusters, CuSin- (n = 4-18). Based on the comparison between the experiments and theoretical calculations, CuSi12- is suggested to be the smallest fully endohedral cluster. The low-lying isomers of CuSin- with n >= 12 are dominated by endohedral structures, those of CuSin- with n < 12 are dominated by exohedral structures. The most stable structure of CuSi12- is a double-chair endohedral structure with the copper atom sandwiched between two chair-style Si-6 rings or, in another word, encapsulated in a distorted Si-12 hexagonal prism cage. CuSi14- has an interesting C-3h symmetry structure, in which the Si-14 cage is composed by three four-membered rings and six five-membered rings. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692685] |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000301664600019 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/48985]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, Qiang |
| 作者单位 | 1.Peking Univ, Dept Mat Sci & Engn, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Hong-Guang,Wu, Miao Miao,Zhang, Zeng-Guang,et al. Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(10). |
| APA | Xu, Hong-Guang,Wu, Miao Miao,Zhang, Zeng-Guang,Yuan, Jinyun,Sun, Qiang,&Zheng, Weijun.(2012).Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters.JOURNAL OF CHEMICAL PHYSICS,136(10). |
| MLA | Xu, Hong-Guang,et al."Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters".JOURNAL OF CHEMICAL PHYSICS 136.10(2012). |
入库方式： OAI收割
来源：化学研究所
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