Structure of a stage-3 Cs-graphite intercalate

Abstract

Abstract The influence of interlayer coupling on the in-plane structural properties of the stage-3 caesium-graphite system is investigated using a multilayer molecular-dynamics simulation. We show that the in-plane structure, represented by the circularly averaged pair distribution function, is insensitive to the interlayer coupling over a wide range of temperatures. The structure of the layer is investigated as a function of the parameters of the Cs-Cs potential and of the barrier height for free diffusion created by the graphite periodic potential.