Adsorption of water on the BaF2(111) surface

Physisorption of water on the (111) surface of barium fluoride is investigated using accurate intermolecular potentials. A revised version of the successful ASP–W2 water potential is developed together with a new potential describing the interaction between water and the barium fluoride surface. Isolated water molecules are found to have a binding energy of −39.8 kJ mol−1. Monolayer and multilayer coverages are also investigated and compared with previous experimental and theoretical work. We find no evidence to support epitaxial growth of ferroelectric ice on this surface and suggest reasons for this.