Structures and electronic states of endohedral dimetallofullerenes: M2@C80 (M = Sc, Y, La, Ce, Pr, Eu, Gd, Yb and Lu)

Encapsulation of group 3 and lanthanide metals inside C80 isomers is investigated using ab initio molecular orbital and non-local density functional methods. The stability and structures depend on the properties of the metal. It is suggested that an energetically stable structure (with a large HOMO-LUMO gap) is most abundantly produced.