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Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations
Deng, Xiao-Jiao; Kong, Xiang-Yu; Xu, Xi-Ling; Xu, Hong-Guang; Zheng, Wei-Jun
关键词Density Functional Calculations Cluster Compounds Magnetic Properties Photoelectron Spectroscopy Semiconductors
刊名CHEMPHYSCHEM
2014-12-15
DOI10.1002/cphc.201402615
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
关键词[WOS]DOPED GERMANIUM CLUSTERS ; GENERALIZED GRADIENT APPROXIMATION ; ELECTRONIC-PROPERTIES ; METAL ATOM ; LITHIUM ATOMS ; GE-N ; GEOMETRIES ; STABILITY ; CO ; ORBITALS
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.
语种英语
WOS记录号WOS:000346056500012
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被引频次:19[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145578
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
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GB/T 7714
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.
APA Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Xi-Ling,Xu, Hong-Guang,&Zheng, Wei-Jun.(2014).Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations.CHEMPHYSCHEM,15(18),3987-3993.
MLA Deng, Xiao-Jiao,et al."Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations".CHEMPHYSCHEM 15.18(2014):3987-3993.
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