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dc.contributor.authorTan, Kai
dc.contributor.authorLu, Xin
dc.contributor.author吕鑫
dc.date.accessioned2011-10-10T14:01:16Z
dc.date.available2011-10-10T14:01:16Z
dc.date.issued2006-01
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A,2006,110(3):1171-1176zh_CN
dc.identifier.issn1089-5639
dc.identifier.urihttp://dx.doi.org/doi:10.1021/jp056145f
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/10888
dc.description.abstractDensity functional theory calculations have shown that the open-shell metal-carbide endofullerene Sc3C2@C-80 has the valence state (SC3+)(3)(C2)(3-)@(C)(6-)(80). A lot of low-lying isomers differing in geometries and locations of the endohedral [(SC3+)(3)(C-2)(3-)] cluster have been located, indicating unusual dual intramolecular dynamic behaviors of this endofullerene at room temperature. The electrochemical redox properties of this endofullerene have been elucidated in terms of electronic structure theory. Its redox states are found to follow the general charge-state formula (Sc3+)(3)C-2((3-q)-)@C-80(6-) (q is the charge of the whole molecule ranging from +1 to -3), demonstrating, the high charge flexibility of the endohedral metal-carbide cluster. The structure of the endohedral [(Sc3+)(3)C-2((3-q)-)] cluster varies with the redox processes, shifting from a planar structure (for q = 0 and -1) to a trifoliate structure (for q = +1, -2, -3).zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleElectronic structure and redox properties of the open-shell metal-carbide endofullerene SC3C2@C-80: A density functional theory investigationzh_CN
dc.typeArticlezh_CN


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