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题名: Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters
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
发表日期: 2012-03-14
DOI: 10.1063/1.3692685
卷: 136, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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]
关键词[WOS]: DOPED SILICON CLUSTERS ;  ELECTRONIC-PROPERTIES ;  N=1-16 CLUSTERS ;  SELECTIVE FORMATION ;  METAL IMPURITIES ;  CAGE CLUSTERS ;  SI ;  CU ;  STABILITIES ;  GEOMETRIES
语种: 英语
WOS记录号: WOS:000301664600019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143007
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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