Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C 84
Three isomers 23 (D 2d ), 1 (D 2 ), and 20 (T d ) of fullerene C 84 have been investigated by PM3, HF/6‐31G*, and DFT methods with B3LYP functional at the 6‐31G and 6‐31G* levels. In this article we reveal for the first time that some distortion of hexagon (pentagon), measured as its maximal dihedra...
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| Veröffentlicht in: | International journal of quantum chemistry 2008-01, Vol.108 (8), p.1334-1339 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | Three isomers 23 (D
2d
), 1 (D
2
), and 20 (T
d
) of fullerene C
84
have been investigated by PM3, HF/6‐31G*, and DFT methods with B3LYP functional at the 6‐31G and 6‐31G* levels. In this article we reveal for the first time that some distortion of hexagon (pentagon), measured as its maximal dihedral angles, caused by local molecular strains may serve as a new criterion of stability of fullerenes with closed shell. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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| ISSN: | 0020-7608 1097-461X |
| DOI: | 10.1002/qua.21638 |