First-Principle Density-Functional-Theory Calculation of Water Molecule on Graphene Defects

We investigate structural and electronic properties of water molecules adsorbed on graphene by using the density functional theory based on the generalized gradient approximation. We use pseudopotentials and plane wave basis set to study water molecules interacting with a perfect graphene, and graphene defects such as monovacancy, divacancy, and Stone Wales defect. It is found that adsorption energies in the case of defects are smaller than that of the perfect graphene. It is concluded that the perfect graphene and graphene defects are hydrophobic since the calculated adsorption energies are small