Abstract
In this paper we present a microscopic picture of the interface between liquid water and a Au(111) surface at room temperature conditions, as obtained from ab initio molecular dynamics simulations. We find that the first wetting layer has peculiar structural and electronic features that can be revealed only by considering the dynamical evolution of the system. Surface phonons and molecular vibrations lead to instantaneous charge density distortions that are pivotal to explain the features of such an atypical wetting layer, and, in turn, the surface hydrophilicity.
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