A theoretical study of C80 and La2@C80

The structures, energies and electronic properties of seven C80 fullerene isomers and of La2 @C80 are investigated by means of semi-empirical and ab initio calculations. Unlike recent theoretical studies, it is found that the most stable C80 isomers have D2 and D5 symmetries while the Ih isomer is most unstable. Upon endohedral doping by two La atoms, however, the Ih isomer is most highly stabilized thermodynamically and kinetically with an electronic structure of (La3+)2C806−. The Ih cage structure and electronic properties predicted for La2 @C80 agree with experimental data.