Computer-simulation study of the phase diagram of theCH4monolayer on graphite: Corrugation effects

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Abstract
Molecular-dynamics simulation studies have been carried out for the two-dimensional phases of submonolayer methane physisorbed on graphite. Three methane-solid interaction potentials were used that differed by the size of the corrugation term in the molecule-solid potential function. Thermodynamic quantities were estimated throughout the commensurate-incommensurate and the melting transitions, and their dependence on the corrugation magnitude s was determined. Simulations with a corrugation magnitude 50% larger than that given by the pairwise spherical-site summation approximation to the potential give good agreement with experimental data.