ASSESSMENT OF LITHIUM ION DOPING INTO LOW CRYSTALLIZED CARBONACEOUS MATERIALS USING MOLECULAR-ORBITAL CALCULATIONS

Using molecular orbital calculation, the Li doping reaction in low cry stallized carbonaceous material was investigated. As the Li doping rea ction occurs on the surface of the graphite layer, the influence on th e electric charge of the graphite layer was examined with graphitic mo dels attached with functional groups (-OH, -CHO). As a result, it is s uggested that Li was doped at the different parts of the graphite laye r after the typical intercalation reaction into the stacking structure . Furthermore, the structure doped with lithium became more stable whe n Li was doped on the negatively charged-carbon atom. It was concluded that the localization of charge densities of the structure of carbon conjugated-material effected strongly the Li induced adsorption at dif ferent parts of the graphite layer. (C) 1998 Elsevier Science Ltd. All rights reserved.