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Abstract: The geometrical structures and electronic properties of six fullerene isomers of C100 were studied at the HF/6-31G⁎ and B3LYP/6-31G⁎ levels, respectively. The results of the fully optimized calculations show that three C100 isomers 449:D2, 425:C1 and 442:C2 are near isoenergetic isomers. The energies and properties of C100 hexaanions were calculated. The C100 6− (450:D5) isomer is predicted to be the most stable isomer at the B3LYP/6-31G⁎ level, and the C100 6− (449:D2) isomer is 44.1kcal/mol higher in energy. The heterofullerenes C96X4 (X=N, P, B, Si) formed from the initial C100 (449:D2) have also been investigated at the B3LYP/6-31G⁎ level. The HOMO–LUMO gaps and aromaticities show that the replacement of fullerene carbon atoms with four heteroatoms can enhance the electronic stabilization of C100 (449:D2). [Copyright &y& Elsevier]

Abstract: Ab initio and density functional theory (DFT) methods at the HF/6-31G*, B3LYP/6-31G*, MP2/6-31G*, and MP2/TZVP levels of theory were applied to the investigation of the relative stability of six fullerene isomers of C32. Full geometry optimization of the systems was carried out and electrostatic potential distributions were calculated. The effect of electron correlation on the electrostatic potential distribution of C32 isomers was analyzed. [Copyright &y& Elsevier]