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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-03-14
DOI10.1063/1.3692685
Volume136Issue:10
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordDOPED SILICON CLUSTERS ; ELECTRONIC-PROPERTIES ; N=1-16 CLUSTERS ; SELECTIVE FORMATION ; METAL IMPURITIES ; CAGE CLUSTERS ; SI ; CU ; STABILITIES ; GEOMETRIES
AbstractWe 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]
Language英语
WOS IDWOS:000301664600019
Citation statistics
Cited Times:28[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143007
Collection中国科学院大连化学物理研究所
Affiliation1.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
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).
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