The diffusion dynamics of the Li+ ion on fullerene (C60) have been investigated by means of the direct
molecular orbital−molecular dynamics (MO−MD) method. The total energy and energy gradient on the full
dimensional potential energy surface of the Li+C60 system were calculated at each time step in the trajectory
calculation. The optimized structure, where the Li+ ion is located at the hexagonal site of C60, was used as
an initial structure at time zero. Simulation temperatures were chosen in the range of 10−300 K. The dynamics
calculations showed that the Li+ ion vibrates around the initial equilibrium point below 40 K, while the ion
can move above 50 K. At low temperature (below 300 K), the diffusion coefficients for the Li+ ion on the
C60 surface are larger than those of the graphite surface. The diffusion coefficients on both C60 and the graphite
surface were almost equivalent at medium temperatures around 300 K. At higher temperatures (T > 300 K),
the coefficients for the graphite surface were significantly larger than those of C60. On the basis of theoretical
results, we designed an ion-switching molecular device composed of C60 and graphite sheet.