Theoretical Study on Molecular Electrostatic Potential of C78

Density functional theory (DFT) was applied at the B3LYP/6-31G* level to investigate the relative stability of the five fullerene isomers as well as the anions of C78. Full geometry optimization was carried out and distributions of electrostatic potential were calculated. The results showed that the C78(D3h′) cage was the most stable for C78q− (q = 2, 4, 6), and the potential minimum Vmin(r) inside the sphere of C78(D3h′) was the biggest one among the five isomers of C78. So C78(D3h′) were electrons from the scandium atoms that were easier to accept than the other four isomers. On the other hand, MEP maps inside the sphere of C78(D3h′) had three minima near the three vertexes. Each vertex was formed by the intersection of the three hexagons. Our results allowed a possible explanation for the bonding between the scandium atoms and the fullerene cage.