Monte Carlo studies of water/ice adsorbed on model AgI: Effects of lattice shift

Monte Carlo simulations employing the Bennett technique for calculating free energy differences are used to study the effect on small adsorbed H2O clusters of lattice shift in an underlying model hexagonal AgI substrate. A periodic array of Ag+ and I- ions is used to model the substrate and the revised central force potentials (RSL2) are used for the H2O-H2O interactions. Free energy differences are calculated for the adsorbed water systems with differing model AgI basal face lattice constant. Effects of temperature and cluster size are also considered.