Structure of ice multilayers on metals

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Abstract
Simulations are presented of model iceadsorbate layers on metals, in the coverage range of 2–4 bilayers. The issues investigated include the decay mechanism of ferroelectricity imposed by bonding of the first bilayer to the metal, and the influence of first bilayer flattening (due to bonding to the metal) on the adsorbate structure. A new kind of defect in the icestructure—an internal dangling OH bond—is reported, and shown to provide a mechanism for decay of ferroelectricity over the range of 2–3 bilayers only. Flattening of the bottom bilayer results in “sandwich-like” adsorbate structures, and disappearance of most of dangling-OH bonds from the upper surface.