Theoretical description and modelling of hydrogen bonds at solid surfaces

Abstract

The formation of self-assembled surface structures based on hydrogen bonding is ones of the most active research areas in surface science. This article discusses, mostly from a theoretical point of view, the fundamental aspects of hydrogen bonding interaction and their relationship to the formation of ordered hydrogenbonded networks on surfaces. First, the basic theoretical concepts about hydrogen bonding and its modelization are presented, outlining the large variety of techniques available for the study of these systems. Second, some relevant research results on this field are reviewed and discussed, describing two important main situations: on one hand, the adsorption of water on both metallic and oxide surfaces; on the other, the formation of ordered networks of hydrogenbonded organic molecules on various types of surfaces. In the latter case, two main situations are described, involving or not a relevant role of the surface in the formed superstructures.