Effects of substrate potential on structure and dynamics of stage-3 graphite intercalated caesium

Abstract

We report a molecular dynamics simulation of stage-3 caesium intercalated graphite, C₃₆Cs, performed with three different barrier heights of the substrate modulation potential to investigate its effect on the two dimensional ‘liquid’ alkali metal layer. The graphite-caesium interactions are modelled via the Lennard-Jones potential with barrier heights: 0·0 eV, 0·0125 eV and 0·0374 eV. The results obtained with the barrier height of 0·0374 eV correspond to a solid state rather than to a liquid and suggest that the barrier heights predicted in references [6] and [7] are overestimated. The influence of the electrostatic interactions on the structure and dynamics of the caesium layer is briefly discussed.