Model Self-Consistent Bands for Graphite Intercalation Compounds

Abstract

The electronic energy levels and charge distribution of the π electrons in high stage graphite intercalation compounds are determined within a self-consistent model. The model for a stage n compound treats the graphite π electrons in terms of a three-dimensional LCAO Hamiltonian. The effects of the inhomogeneous distribution of electrons in the n carbon layers (screening) are taken into account by adding a self-consistently determined layer potential term to the LCAO Hamiltonian, while the σ electrons are treated in terms of a background dielectric constant. The model energy bands, potentials, and charge distributions for a third stage compound are compared with the results of a first-principles, self-consistent calculation for LiC18.