▎ 摘　　要

In this work, adsorption of graphene on polar MnO(111) surface with and without hydrogen coverage was investigated by density functional theory. Local atomic reconstructions of the graphene/H:MnO (111) interface and their thermodynamic and electronic properties were analyzed for different adsorption models. Bond length and adsorption energy were found for different reconstructions of surface atomic structure in the graphene/H:MnO(111) systems. Effect of graphene adsorption on the electronic spectrum of the graphene/H:MnO(111) interface was also studied. The effective charge of carbon atoms and nearest-neighbor atoms were determined for the considered adsorption models. Our calculations show that the charge transfer from carbon atom to nearest-neighbor atoms is due to reconstruction of the local atomic and electronic structures, correlating with the interface hydrogenation concentration. At the interface hydrogen concentration of Theta = 1.0 ML (monolayer), the p-n junction was observed in the graphene and a new state, n-type semiconductor, is qualitatively emerged. (C) 2016 Elsevier B.V. All rights reserved.