Molecular Crystals and Liquid Crystals, Vol.388, 523-529, 2002
Molecular orbital calculations for the effect of atom-substitutions into disordered carbons on their electronic and Li-adsorption properties
We investigated the stable structures, electronic and Li-adsorption properties of C54H18 and its substituted sheets X-2 C52H18 (X=B, N, Si, P, S, Al and F) by a semiempirical molecular orbital method. The F2C52H18 sheet was found to have a unique structure and adsorb more Li atoms than the other sheets. This result suggests that the F-substitution into disordered carbons may increase the Li-storage in disordered carbons.