Abstract
AbstractThe 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 C60 has been confirmed by the shorter average bond length, smaller angle strain, widest energy gap, larger binding energy, and dissociation energy. Furthermore, C32 and C50 are predicted to have higher aromaticity due to larger negative nucleus independent chemical shift (NICS) values, whereas C60 displays a weak aromaticity. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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