Two icosahedral structures for the C60 cluster |
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| Affiliation: | 1. Graduate School of Information Science, Nagoya University, Chikusa, Nagoya 464-8601, Japan;2. Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan;1. School of Materials Science and Engineering, Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300130, China;2. Key Lab. for New Type of Functional Materials in Hebei Province, Hebei University of Technology, Tianjin 300130, China |
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| Abstract: | Two icosahedral structures, a truncated icosahedron and a truncated dodecahedron, have been examined for the C60 cluster. Optimized geometries by INDO calculations are: in the former, 1.449 Å (for pentagonal edges) and 1.397 Å; in the latter, 1.41 Å (for triangular edges) and 1.345 Å. At these geometries, HOMO-LUMO gaps are 9.23 and 8.86 eV, respectively. |
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