AB-INITIO STUDY OF COLLISIONS BETWEEN LI AND C-60

Ab initio calculations have been performed for the endohedral and exoh edral complexes of C-60 and a lithium atom, using the 6-31G basis set. Lithium was positioned along four trajectories perpendicular to the s urface of the cage, leading to a total of 60 endohedral and 80 exohedr al configurations. The interaction energies have been fitted to functi onal forms and the corresponding energies where Li is on the surface o f 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 C-60 is through the center of a hexagon (6-membered rin g). The corresponding threshold energy is 28 eV.