Interactions of PDA tetramers with the Au surfaces

This dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either catechol or quinone. Contains data on pristine molecule, across adsorption, side and top views of flat adsorption geometry, DOS spectra of pristine and adsorbed molecules, EDP maps, adsorption geometry, and DOS spectra for tetramers.