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Photoelectron spectroscopy and density functional calculations of CuSin- (n=4-18) clusters
Xu, Hong-Guang3; Wu, Miao Miao1,2; Zhang, Zeng-Guang3; Yuan, Jinyun3; Sun, Qiang1,2; Zheng, Weijun3
刊名JOURNAL OF CHEMICAL PHYSICS
2012-03-14
DOI10.1063/1.3692685
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
关键词[WOS]DOPED SILICON CLUSTERS ; ELECTRONIC-PROPERTIES ; N=1-16 CLUSTERS ; SELECTIVE FORMATION ; METAL IMPURITIES ; CAGE CLUSTERS ; SI ; CU ; STABILITIES ; GEOMETRIES
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
WOS记录号WOS:000301664600019
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143007
专题中国科学院大连化学物理研究所
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
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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).
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