ATOMIC POTENTIALS FOR RB-GRAPHITE AND K-GRAPHITE INTERCALATION COMPOUNDS

Intercalant-pair and corrugation potentials for stage-I and stage-2 Rb and K graphite intercalation compounds (GIC's) were calculated within the local-density-functional-theory framework. The predicted corrugat ion potential for the stage-2 Rb GIC is in excellent agreement with po tentials derived from x-ray experiments, although some discrepancy was found for the stage-2 K GIC. The potentials for stage-2 Rb GIC were t ested by molecular-dynamics simulations of the wave-vector-dependent n eutron-scattering quasielastic linewidth for the Rb GIC, which is foun d to be in close accord with experiment.