DFT investigation of the geometrical and electronic structures of (X = B, N and Si) clusters |
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| Authors: | Ding Changgeng Yang Jinlong Cui Xiangyuan Wang Kelin |
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| Affiliation: | (1) Open Laboratory of Bond Selective Chemistry and Center for Fundamental Physics, University of Science and Technology of China, Hefei 230026, P.R. China, CN;(2) Center for Fundamental Physics, University of Science and Technology of China, Hefei 230026, P.R. China, CN |
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| Abstract: | Geometrical and electronic structures of C35X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D6h structure of C36 have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C36 and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C35Si and C35B (C35N) has been investigated and high chemical reactivity of C35Si has been predicted. Received 8 July 1999 and Received in final form 4 October 1999 |
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| Keywords: | PACS. 71.20.Tx Fullerenes and related materials intercalation compounds - 36.40.Cg Electronic and magnetic properties of clusters - 71.15.Mb Density functional theory, local density approximation |
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