Theoretical Study of the Molecular Electrostatic Potential of C_(50)

1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou…

Theoretical Study of the Molecular Electrostatic Potential of C50

Density functional theory (DFT) calculations on three lower energy isomers of C50 were carried out at the B3LYP/6-31G* level. Of the three isomers, two have D5h symmetry (a singlet state and a triplet state) and the other one has D3 symmetry. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that potential minima Vmin(r) inside the sphere occur at the center of the sphere. The most negative value of the effective Mulliken atomic charge and the largest regions with the most negative MEP outside the sphere are localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions. Our results offer a possible explanation for protonation and alkylation of C50 fullerene.