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Atomic potentials for Rb and K graphite intercalation compounds.

Intercalant-pair and corrugation potentials for stage-1 and stage-2 Rb and K graphite intercalation compounds (GIC's) were calculated within the local-density-functional-theory framework. The predicted corrugation potential for the stage-2 Rb GIC is in excellent agreement with potentials derived from x-ray experiments, although some discrepancy was found for the stage-2 K GIC. The potentials for stage-2 Rb GIC's were tested by molecular-dynamics simulations of the wave-vector-dependent neutron-scattering quasielastic linewidth for the Rb GIC, which is found to be in close accord with experiment.