Surface diffusion and desorption of Li+ from the outer surface of C60 were explored by quasi-classical trajectory calculations. The dynamics of exohedral Li+, initially at the center of a ring on the outer cage of C60, was followed as a function of time. Ring hopping between adjacent rings was the major diffusion mechanism but 12-20% of the ions, depending on the temperature, leave the ring, orbit the molecule, and fall back on a nonadjacent ring. There could be a sequence of hopping and orbiting before total desorption took place. The average lifetime of an orbit was independent of the temperature, while the exohedral complex lifetime decreased with temperature. Rate coefficients for ring hopping and desorption were reported as a function of temperature. The average kinetic energy removed from the C60 by the desorbing ion increased with temperature and it was independent of the lifetime of the complex. Kinetic-energy release distributions at various temperatures were reported.

Surface Diffusion and Desorption of Exohedral Li+ from the Surface of a Fullerene. Bernshtein, V., Oref, I.: Physical Review A, 2001, 63[4], 1-9