DFT Studies on Non-IPR C68 and Endohedral Fullerene Sc3N@C68

摘要

Density functional theory (DFT) calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 (6140) metallofullerene were carried out at the B3LYP/6-31G* level. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potentials of C68 (6140) inside the sphere have three minima in the middle of the double bonds at fusion of two hexagonal rings. In contrast, potential minimum Vmin(r) of C68 (6275) inside the sphere occurs at the center of the sphere. Concerning the two isomers of C68, the largest regions with the most negative MEP outside the sphere are both localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions.Our results present a reasonable explanation for the bonding between scandium atoms and fullerene cage.