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Electronic structure and redox properties of the open-shell metal-carbide endofullerene SC3C2@C-80: A density functional theory investigation

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Electronic structure and redox properties of the open-shell metal-carbide endofullerene SC3C2@C-80 A density functional theory investigation.htm (393bytes)
Date
2006-01
Author
Tan, Kai
Lu, Xin
吕鑫
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  • 化学化工-已发表论文 [14469]
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Abstract
Density 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).
Citation
JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(3):1171-1176
URI
http://dx.doi.org/doi:10.1021/jp056145f
https://dspace.xmu.edu.cn/handle/2288/10888

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