Hydrogen-Bonding Templates in the Gas Phase

Abstract

AbstractIn this chapter we shall consider all possible gas-phase structures which could be formed by various molecules on the Au(111) surface. To understand these findings, we followed a systematic theoretical approach in constructing 1D and 2D planar periodic molecular assemblies. Our method is based on predicting all possible structures in the gas phase by first identifying and then utilising all connections between the molecules. All possible monolayers based on dimers or more complicated unit cells could be obtained using this method. This will be done firstly in the gas phase, that is justified if the potential energy surface (PES) of the “molecules + surface” system is flat. This implies that the molecules diffuse easily on the surface and the assembly is driven mainly by molecule-molecule interaction.KeywordsLattice VectorStabilisation EnergyDime EnergyDouble Hydrogen BondSystematic Theoretical ApproachThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.