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The Kohn-Sham scheme is used to calculate the interaction energy of an H₂O monomer with clusters simulating different adsorption sites on an Al(100) surface. A well-defined on-top ground state with the molecular plane tilted away from the normal is found. The adsorption is accompanied by a substantial donation of charge to the metal. The electron energy-loss spectrum is dominated by a frustrated rotation of the molecule.
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Müller et al. (1984) studied this question.
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