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题名: Geometry and stability of Cobalt-Sulfide clusters ConSn-1+ (n=2,3)
作者: Wang, SF;  Feng, JK;  Cui, M;  Sun, CC;  Gao, Z;  Kong, FA
关键词: Cobalt-Sulfide cluster ;  geometrical structure ;  electronic structure
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 1999-12-01
卷: 20, 期:12, 页:1931-1935
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The possible geometrical structures of Co2S+, Co3S2+ clusters were optimized using the methods of ab initio Molecular Orbital Unrestricted or Restricted Hartree-Fock (UHF, RHF) and Density Function Theory (DFT). The corresponding most stable geometrical structure for Co2S+ and Co3S2+ are found to be C,symmetry respectively, The electronic structures and vibrational spectrum of the most stable geometrical structures of Co2S+, Co3S2+ are analyzed by the same method. As the result, the calculation can be used for explaining the mechanism of bond forming for the Cobalt-Sulfur cluster.
关键词[WOS]: IONS ;  HYDRODESULFURIZATION ;  PHOTODISSOCIATION ;  PHOTOLYSIS ;  CATALYSTS
语种: 英语
WOS记录号: WOS:000084320500024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138620
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, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China

Recommended Citation:
Wang, SF,Feng, JK,Cui, M,et al. Geometry and stability of Cobalt-Sulfide clusters ConSn-1+ (n=2,3)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1999,20(12):1931-1935.
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