Exploring the nature of wetting by water of surfaces of alkane-amidethiols adsorbed on gold using the electrostatic potential topology

The nature of the interaction of water molecules with the surface of a set of experimentally well-studied alkane-amidethiols adsorbed on a gold(111) surface and its effect on the water contact angle have been studied by carrying out a systematic determination of the topology of electrostatic potential using ab initio density functional theory methods for periodic systems. The obtained results have shown that the water contact angle decreases systematically as the number of minima by surface cell unit and the electrostatic potential magnitude at these minima, and consequently the adsorption strength, increases. Thus, this electrostatic potential magnitude can be used as a measure of the efficiency and ability of a chemical group for wetting of a surface by water.