Monte Carlo simulation of chlorine adsorbed on graphite

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Abstract
Monte Carlo calculations are reported for patches of molecular chlorine adsorbed on the basal plane of graphite. A variety of combinations of intermolecular and molecule–surface potentials have been tested, and the resulting structural predictions cover a wide range of behaviour. None of the combinations employed here can explain the recent experimental observations, but it is clear that at least some could be adjusted to do so. However, the lack of thermodynamic data concerning the interaction between the molecules and the surface presents a major obstacle. Further experiments which give information about the energetics of the system are needed before a definitive account of the structure and dynamics can be given.

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