First-principles investigation on the electronic structures of intercalated fullerenes M3N@C80 (MÂ =Â Sc, Y, and lanthanides)

The plane of the encapsulated molecule Sc3N is found to be perpendicular to a C5 axis rather than C3 axis inside the C80 cage with Ih symmetry. The electronic structures of intercalated fullerenes M3N@C80 (M = Sc, Y, and lanthanides) are investigated systematically with ab initio method.