A simulation investigation was made of the migration of a Li+ ion in C6Li using an improved method which took account of bond directionality. The study was also extended to the second-stage compound, C12Li. The respective migration energies calculated, 0.24 and 0.35eV, were within the range of reported experimental values, and relative energy wells for the Li+ ions in a C6 ring were found between those of the initial and final configurations.

Lattice-Simulation Investigations of the Migration of Lithium in Intercalated Graphite. Corish, J., Jugie, F., Morton-Blake, D.A., Leslie, M., Bénière, F.: Physical Review B, 1990, 41[15], 10870-1