Charge transfer, polarizability and stability of Li-C<inf>60</inf>complexes

Abstract

Ab initio Hartree-Fock calculations, using the 6-31G basis set, have been performed for the Li-C60endohedral and exohedral complexes. Atomic coordinates are generated by positioning the lithium atom along four trajectories perpendicular to the surface of the cage, leading to a total of 60 endohedral and 80 exohedral configurations. It was found that the Li atom is fully or partially ionized in the C60cavity depending on the position. Distribution of the donated electron from the metal on the surface of C60was computed to determine charge transfer and polarization of C60upon metal doping. The off-center stabilized Li@C60configuration found in this work is in agreement with previous investigations.