Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84 |
| |
| Authors: | Ayrat R Khamatgalimov Andrey V Luzhetskii Valeri I Kovalenko |
| |
| Institution: | 1. A.E. Arbuzov Institute of Organic and Physical Chemistry RAS, Kazan, Russian Federation;2. Kazan State Technological University, Kazan, Russian Federation |
| |
| Abstract: | 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 |
| |
| Keywords: | stability structure strain hexagon (pentagon) distortion |
|
|
