Abstract

AbstractFirst‐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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