Van der Waals interaction of nitrobenzene with Pd (111)

Understanding the interaction of organic molecule on metal surfaces is important for a wide range oftechnological applications. In this study, the adsorption of nitrobenzene (NB) on Pd (111) surface in differentpositions is investigated. The most favorable adsorption site energetically was calculated with differentcorrected vdw-DF functional. To further explain this adsorption, the partial density of states (PDOS) and lowdincharges before and after adsorption are compared.