Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C₈₄.

Khamatgalimov, Ayrat R.; Luzhetskii, Andrey V.; Kovalenko, Valeri I.

Three isomers 23 (D2d), 1 (D2), and 20 (Td) of fullerene C84 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

NUCLEAR isomers; FULLERENES; STRAINS & stresses (Mechanics); HEXAGONS; QUANTUM chemistry

International Journal of Quantum Chemistry, 2008, Vol 108, Issue 8, p1334

0020-7608

Academic Journal

10.1002/qua.21638