Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.
All Science Journal Classification (ASJC) codes
- Civil and Structural Engineering
- Nuclear Energy and Engineering
- Materials Science(all)
- Mechanical Engineering