Semiempirical Molecular Modeling Analyses for Graphene/Nickel Oxide Nanocomposite

Abstract

Graphene metal oxide composite show applications in many areas according to their excellent electronic properties. Accordingly, graphene was subjected to interaction with NiO as adsorbing and a complex state. Semiempirical quantum mechanical calculations at PM6 was used to study the total energy, the final heat of formation, ionization energy, total dipole moment as well the charge distribution of the surface of graphene metal oxide composite. Calculated data indicated that graphene symmetry is changed into the C1 point group, forming stable composites with NiO that the complex composites were more stable compared with adsorb state composites. The change in the partial charge of graphene is responsible for the change in total dipole moment and hence affecting the increase in the reactivity of graphene/nickel oxide composite.