Surface-science approach to the study of mercaptobenzoxazole on Cu(1 0 0)

We present a combined approach, based on photoemission experiments and DFT calculations, to the study of the adsorption of aromatic organic molecules on metal substrates. Our main purpose was to characterize the interface electronic properties and to search for electron states delocalized between the substrate and the molecular overlayer. We demonstrate how the interplay between theory and experiment, within a surface-science framework, is a powerful tool to gain insight into these issues. In particular, the computational results allow us to give a microscopic characterization, in terms of relative molecule–substrate coupling, of the photoemission peaks.