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Stability of small fullerenes C n (n=36,40 and 60): A topological and molecular orbital approach |
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| Authors: | Kuniko Nasu Tetsuya Taketsugu Takashi Nakano Umpei Nagashima Haruo Hosoya |
| Affiliation: | (1) Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, 112 Tokyo, Japan;(2) Department of Industrial Chemistry, Faculty of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113 Tokyo, Japan;(3) Department of Information Sciences, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, 112 Tokyo, Japan |
| Abstract: | Summary By semi-empirical molecular orbital calculations stability of fullerenes was analyzed in terms of topological parameters, such as the number of special fragments and the number of three types of abutting bonds between two 5-membered rings. Relative stability was compared by AM1 method for all spectrally distinct closed-shell isomers of C36 and C40 fullerenes, and for some closed-shell isomers of C60 fullerene. Molecular geometries of these fullerenes were also optimized. Their relative stabilities were well explained by the instability of abutting bonds. |
| Keywords: | Stability of fullerenes AM1 method Topological parameters Fused 5-membered rings Abutting bond |
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