Geometry and stability of fullerene cages: C₂₄ to C₇₀

Abstract

Abstract The electronic structures and geometries of all even carbon fullerenes were investigated theoretically using density functional theory (DFT) at the B3LYP/6‐31G* 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. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005