Theoretical study on C_(100) fullerenes and C_(96)X _4 (X=N, P, B, Si)

摘要

The geometrical structures and electronic properties of six fullerene isomers of C_(100) were studied at the HF/6-31G and B3LYP/6-31G levels, respectively. The results of the fully optimized calculations show that three C_(100) isomers 449:D_2, 425:C_1 and 442:C _2 are near isoenergetic isomers. The energies and properties of C_(100) hexaanions were calculated. The C_(100)~(6-) (450:D_5) isomer is predicted to be the most stable isomer at the B3LYP/6-31G level, and the C_(100)~(6-) (449:D_2) isomer is 44.1 kcal/mol higher in energy. The heterofullerenes C _(96)X_4 (X=N, P, B, Si) formed from the initial C _(100) (449:D_2) have also been investigated at the B3LYP/6-31G level. The HOMOLUMO gaps and aromaticities show that the replacement of fullerene carbon atoms with four heteroatoms can enhance the electronic stabilization of C_(100) (449:D_2).