Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
First-principles electronic structure calculations are carried out for the stage-1 alkali graphite intercalation compounds LiC6 and XC8 (X = Li, Na, K, Rb and Cs). Lattice constants and atomic positions are determined by total energy minimization. It is demonstrated that the experimentally observed AA stacking order of the graphite host is partly a consequence of the electronic charge transfer from the alkali atoms to the graphite host.
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