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题名: Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations
作者: Deng, Xiao-Jiao1;  Kong, Xiang-Yu1;  Xu, Xi-Ling1;  Xu, Hong-Guang1;  Zheng, Wei-Jun1
关键词: density functional calculations ;  cluster compounds ;  magnetic properties ;  photoelectron spectroscopy ;  semiconductors
刊名: CHEMPHYSCHEM
发表日期: 2014-12-15
DOI: 10.1002/cphc.201402615
卷: 15, 期:18, 页:3987-3993
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A series of cobalt-doped germanium clusters, CoGen-/0 (n = 2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGen (n = 2-11) clusters, the critical size of the transition from exo- to endohedral structures is n = 9. Natural population analysis shows that there is electron transfer from the Ge-n framework to the Co atom at n = 7-11 for both anionic and neutral CoGen clusters. The magnetic moments of the anionic and neutral CoGen clusters decrease to the lowest values at n = 10 and 11. The transfer of electrons from the Ge-n framework to the Co atom and the minimization of the magnetic moments are related to the evolution of CoGen structures from exo- to endohedral.
关键词[WOS]: DOPED GERMANIUM CLUSTERS ;  GENERALIZED GRADIENT APPROXIMATION ;  ELECTRONIC-PROPERTIES ;  METAL ATOM ;  LITHIUM ATOMS ;  GE-N ;  GEOMETRIES ;  STABILITY ;  CO ;  ORBITALS
语种: 英语
WOS记录号: WOS:000346056500012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145578
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Xi-Ling,et al. Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations[J]. CHEMPHYSCHEM,2014,15(18):3987-3993.
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