A theoretical study of C80 and La2@C80

The structures, energies and electronic properties of seven C 80 fullerene isomers and of La 2 @C 80 are investigated by means of semi-empirical and ab initio calculations. Unlike recent theoretical studies, it is found that the most stable C 80 isomers have D 2 and D 5 symmetries while the I h isomer is most unstable. Upon endohedral doping by two La atoms, however, the I h isomer is most highly stabilized thermodynamically and kinetically with an electronic structure of (La 3+ ) 2 C 80 6− . The I h cage structure and electronic properties predicted for La 2 @C 80 agree with experimental data.