Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects

Abstract

The interaction of benzene molecules with various defects in graphene is studied using density functional theory enhanced by two different recent dispersion corrections. Both provide the same qualitative picture: the binding strength of benzene to the various defects is governed by steric hindrance. Our first principles calculations in combination with a simple model predict reduced stabilities of polymer–graphene nanocomposites made of reduced graphene oxides depending on the defect density. Above ∼15% defect coverage the interaction is lowered to roughly one third as compared to pristine graphene.