Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

@article{Tachikawa2005DiffusionDO,
  title={Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.},
  author={Hiroto Tachikawa and Akira Shimizu},
  journal={The journal of physical chemistry. B},
  year={2005},
  volume={109 27},
  pages={13255-62}
}
Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics… CONTINUE READING