Abstract
A series of correlation-corrected periodic Hartree−Fock (PHF) calculations have been performed to evaluate the structure of a single layer of water adsorbed on NaCl(100). This work was motivated by differing experimental observations which assign the water/NaCl interface structure as either a monolayer, with a single adsorbate binding site, or a 4×2 bilayer model. Quantum mechanical binding energies were computed for several adsorbate/surface geometries corresponding to 1×1 and 2×1 monolayer structures and 4×2 bilayer structures. The calculations indicate that the binding energy per water molecule for the monolayer and bilayer models are very similar; the estimated PHF and correlation-corrected binding energies are 10 and 14 kcal/mol, respectively, for both models. When measured per unit surface area the 4×2 bilayer is energetically favored because it has a 50% greater packing density than the monolayer. The computed binding energies are consistent with experiment. These data show that the monolayer struc...
Published Version
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