Water adsorption on NaCl(100): a quantum ab-initio cluster calculation

The adsorption of water on the NaCl(100) surface is investigated by RHF and RHF/MP2 calculations of a cluster embedded in the Madelung potential due to a distribution of point charges. Four stable structures with rather equivalent energies are found for the adsorption of a single molecule on the perfect surface. The energy and the topology of adsorption of the water dimer on the surface show evidence of the competition between the substrate potential and the lateral hydrogen bonding within the complex. This competition develops on the basis of the spatial arrangement of the adlayer (monolayer or bilayer). The discussion is developed by comparison to experimental results on NaCl and MgO. (C) 1998 Elsevier Science B.V. All rights reserved.