Adsorption of water on graphene: A van der Waals density functional study

Abstract

The van der Waals density functional (vdW-DF) was used to investigate the interaction of a water monomer with graphene. It was found that a variant of vdW-DF [Hamada and Otani, Phys. Rev. B 82, 153412 (2010)] predicts geometries and energetics of water on graphene which are in good agreement with those obtained using more elaborate random-phase approximation and quantum Monte Carlo approaches. Interfacial electronic structures were also analyzed in detail.