Structures and electronic states of M@C82 (M=Sc, Y, La and lanthanides)

Ab initio molecular orbital and nonlocal density functional calculations show that the C2v endohedral structure is most stable for M@C82 (M=Sc, Y, La and lanthanides), in which M is strongly bonded to a hexagonal ring in C82 by electrostatic interactions. The structural features are consistent with experimental data. The electronic states depend strongly on the encapsulated M atoms.