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

Based on band-structure calculations presented in part I, the valence charge density of LiC₆ 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/a.u.³ is mainly contributed by the bonding C π band and only 6% by the weakly antibonding Fermi-level band, as is consistent with the experimental value of the ⁷Li Knight shift.