Ab initio study of collisions between Li and C60

Ab initio calculations have been performed for the endohedral and exohedral complexes of C60 and a lithium atom, using the 6–31G basis set. Lithium was positioned along four trajectories perpendicular to the surface of the cage, leading to a total of 60 endohedral and 80 exohedral configurations. The interaction energies have been fitted to functional forms and the corresponding energies where Li is on the surface of the cage have been investigated. Penetration probabilities have also been calculated. It was found that the easiest pathway for firing Li to the cage of C60 is through the center of a hexagon (6-membered ring). The corresponding threshold energy is 28 eV.