The dynamics on migrations of Li+ ion and Li atom at 700 K around the circumference of graphite cluster model: A direct molecular dynamics study

For the diffusion species of Li+ ion and Li atom stabilized at the same site of the circumference of the graphite, migration processes are simulated using the direct molecular orbital (MO) dynamics calculation on the hydrogen terminated cluster model, C54H18, at AM1 level. Although Li+ forms ionic bond with two carbon atoms in the circumference, Li bonds covalently with one atom through sp3 hybrid orbital at 0 K. At 700 K, Li+ dissociated goes across the bulk and escapes from the cluster model after 0.6 ps. On the other hand, Li circulates only around the carbon atom, keeping the covalent bond.