Relativistic electronic structure calculations on endohedral Gd@C 60 , La@C 60 , Gd@C 74 , and La@C 74

Abstract

Relativistic discrete-variational local density functional calculations on endohedral Gd@C60, La@C60,Gd@C74, and La@C74 are performed. All the C60- and C74-derivedlevels are lowered upon endohedral Gd and La doping. Both the Gd (4f75d16s2) and La (5d16s2) atoms only donate their two 6s valence electrons to the cages, leaving behind their 5d electrons when they are placed at the cage centers. Compared with large-band-gap C60, small-band-gap C74 and Gd (La)-metallofullerenes have strong both electron-donating and electron-accepting characters, and the calculated ionization potentials and electron affinities for them agree well with the available experimental data.