Modeling the electronic structure of graphite intercalation compounds with lithium by metal complexes with polybenzene systems

The electronic structure of intercalation compounds obtained by inclusion of an alkali metal in graphite is considered using molecular complexes C₆H₆Li₂, (C₆H₆)₂Li, and (C₆H₆)₃Li₂ in the lowest energy states as examples. Modeling the electron distributions of the intercalates requires inclusion of metal d-orbitals in the basis set of AOs and rejection of purely ionic models. It was found that exclusion of the lithium d-AO from the basis set significantly increases the ionic character of the distributions. Moscow State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 3, pp. 450–457, May–June, 1996.