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

Using molecular complexes of C6H6Li2, (C6H6)2Li and (C6H6)3Li2 type in lower energy states by way of example, certain peculiarities of electronic structure of intercalates prepared by means of alkali metal intercalation into graphite have been considered. It is shown that simulation of electronic distributions of the intercalates requires taking into account metal d-orbitals in AO basis and giving up purely ionic models. It has been revealed that lithium d-AO exclusion from the basis intensifies essentially the ionic character of the distributions. 12 refs.; 2 figs.; 2 tabs