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 sit e of the circumference of the graphite, migration processes are simulated u sing the direct molecular orbital (MO) dynamics calculation on the hydrogen terminated cluster model, C54H18, at AM1 level. Although Li+ forms ionic b ond with two carbon atoms in the circumference. Li bonds covalently with on e atom through sp3 hybrid orbital at 0 K. At 700 K, Li+ dissociated goes ac ross 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 . (C) 2001 Elsevier Science B.V. All rights reserved.