Electronic Structure of Third-Stage Lithium Intercalated Graphite

Self-consistent, first-principles electronic-structure calculations were carried out for Li${\mathrm{C}}_{18}$, a model high- (third-) stage graphite intercalation compound. The results illustrate the charge distribution and screening mechanisms in this class of compounds and account for many of their unusual electronic properties. The total charge transferred is found to be well concentrated on the bounding carbon layers, while the conduction-electron contribution is much more delocalized.