MODELING THE ELECTRONIC-STRUCTURE OF GRAPHITE-INTERCALATION COMPOUNDSWITH LITHIUM BY METAL-COMPLEXES WITH POLYBENZENE SYSTEMS

The electronic structure of intercalation compounds obtained by inclus ion of an alkali metal in graphite is considered using molecular compl exes C6H6Li2, (C6H6)(2)Li, and (C6H6)(3)Li-2 in the lowest energy stat es as examples. Modeling the electron distributions of the intercalate s requires inclusion of metal d-orbitals in the basis set of AOs and r ejection of purely ionic models. It was found that exclusion of the li thium d-AO from the basis set significantly increases the ionic charac ter of the distributions.