Geometry and stability of fullerene cages:: C24 to C70

The electronic structures and geometries of all even carbon fullerenes were investigated theoretically using density functional theory (DFT) at the B3LYP/631G* level. Based on geometries, energies, and aromaticities, the potential relationship between geometry factors and stability has been investigated systematically. The extra stability of C-60, has been confirmed by the shorter average bond length, smaller angle strain, widest energy gap, larger binding energy, and dissociation energy. Furthermore, C-32, and C-50 are predicted to have higher aromaticity due to larger negative nucleus independent chemical shift (NICS) values, whereas C-60 displays a weak aromaticity. (c) 2005 Wiley Periodicals, Inc.