Abstract
The chemisorption of a single water molecule on the Cu, Ag, Au and Zn, Cd, Hg low index faces and of the (H 2O) n associates ( n = 2−5) on Ag(111) and on a close-packed mercury surface has been investigated by CNDO method together with geometrical optimization of the atom positions. For substrate, a cluster consisting of a few atoms, as a model, has been used. A new “microscopic” sequence of the metal hydrophilicity is proposed. Calculations are critically discussed in the light of experimental and other quantum chemical data. Water structuring near a mercury surface has been also studied by using Metropolis Monte Carlo procedure.
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