THE IONIZATION ENERGIES AND ELECTRON-AFFINITIES OF ENDOHEDRAL METALLOFULLERENES MC(82) (M=SC, Y, LA) - DENSITY-FUNCTIONAL CALCULATIONS

By means of density functional calculations, the ionization energies and electron affinities of ScC82, YC82 and LaC82 are predicted and compared with those of typical empty fullerenes such as C-60 and C-70; endohedral metallofullerenes can be regarded as a sort of super atom.