The interaction of a Li+ ion with fullerene surfaces was investigated by means of density functional theory and direct molecular orbital molecular dynamics methods. It was found that the Li+ ion could bind two stable binding sites, hexagonal and pentagonal sites where Li+ was bound to six- and five-membered rings of carbon atoms, respectively. The saddle-points between binding sites were found. The activation energies for (5-6) and (6-6) saddle-points were deduced to be 2.7 and 3.6kcal/mol, respectively, where (5-6) referred to a saddle point between pentagonal and hexagonal sites. The dynamics calculations showed that the Li+ ion diffused between stable points near to the saddle points at 250K.

Diffusion of the Li+ Ion on C60: a DFT and Molecular Dynamics Study. Tachikawa, H.: Journal of Physical Chemistry C, 2011, 115[42], 20406-11