General features of the polyene references graph-theoretically defined for fullerenes
| Autor: | Hideaki Kanno, Jun-ichi Aihara |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Fullerene
Chemistry General Physics and Astronomy Polyene Fullerene molecule Molecular physics Graph chemistry.chemical_compound Computational chemistry Physics::Atomic and Molecular Clusters Matching polynomial Molecular orbital Physics::Chemical Physics Physical and Theoretical Chemistry Characteristic polynomial |
| Zdroj: | Chemical Physics Letters. 398:440-444 |
| ISSN: | 0009-2614 |
| Popis: | A matching polynomial has been used as a characteristic polynomial for the aromaticity-free polyene reference of a fullerene molecule. All π-electron molecular orbitals (π-MOs) in the polyene references of all fullerene isomers with a given number of carbon atoms were plotted on a single energy scale. The quasi-density-of-state (DOS) curve thus obtained for the polyene references is totally different in appearance from that for the actual fullerene isomers. The quasi-DOS curve for the polyene references exhibits little individuality, in the sense that all peaks in it are distributed with near-equal energy separations. |
| Databáze: | OpenAIRE |
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