Theoretical study of lithium graphite. II. Spatial distribution of valence electrons

Abstract

Based on band-structure calculations presented in part I, the valence charge density of Li${\mathrm{C}}_6$ is evaluated and presented in contour diagrams and iinear plots. The hybridization of the Li $2s$ states with the bands of graphite is studied and quantified in terms of the Li contact density. It is found that the Li contact density of 0.15 electrons/${\mathrm{a}.\mathrm{u}.\mathrm{}}^3$ is mainly contributed by the bonding C $\pi$ band and only 6% by the weakly antibonding Fermi-level band, as is consistent with the experimental value of the ${}_{}{}^7{}_{}{}^{}\mathrm{Li}$ Knight shift.