Isomers of Endohedral Fullerene Sc2@C84

Density functional calculations are carried out to predict the distance between two Sc atoms, that are encapsulated into C84 fullerene cage, and structure of the endohedral fullerene isomers. It is found that the Cs symmetry isomer is originated from cage 21 of C84 fullerene. The new structure of the endohedral fullerene with C2v symmetry is found in which the distance between two encapsulated Sc atoms is larger than that previously reported.