Van der Waals interaction of nitrobenzene with Pd (111)

چکیده مقاله

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