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.
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A, B, C denote graphite layer stacking, while α, β, γ denote intercalant layer stacking. Intercalant layers form a \(\sqrt 3 \,x\,\sqrt 3\) lattice with respect to the graphite layers. The separation between graphite layers surrounding an intercalant layer was chosen to be that of the first and second stage compounds, D. Guerard and A. Herold, Carbon 13, 337 (1975).
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Safran, S.A., Holzwarth, N.A.W., Hamann, D.R. (1981). Model Self-Consistent Bands for Graphite Intercalation Compounds. In: Pietronero, L., Tosatti, E. (eds) Physics of Intercalation Compounds. Springer Series in Solid-State Sciences, vol 38. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-81774-8_19
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DOI: https://doi.org/10.1007/978-3-642-81774-8_19
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