A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum.

Abstract

A density functional theory augmented by the long-range corrected hybrid density functional ωB97XD and 6-31G(d,p) basis set has been applied to generate sandwich structures consist of nanocomposites between graphene oxide and polyvinyl alcohol. We predicted the interaction energies and discuss the contribution of electrostatic and dispersion components. Also, we computationally generated IR spectra of intercalates and compared them with those experimentally obtained. Two sources of interaction energy to stabilize the intercalates between graphene oxide and PVA are suggested. They are the electrostatic and dispersion (van-der-Waals) components. We also revealed that ωB97XD density functional in conjunction with 6-31G(d,p) basis set is qualitatively able to describe IR spectra of considered species.