Tuning electronic and magnetic properties of the graphone/Ni(111) interface by oxygen intercalation: A first-principles prediction

Abstract

Using first-principles density functional theory ($\mathrm{DFT}+U$), we have investigated the possibility to tune the electronic and magnetic properties of the graphone/Ni(111) interface through O intercalation. Our study shows that the interaction of graphone becomes stronger with the Ni(111) surface as the coverage of intercalating O atoms is increased. Moreover, we find that as a function of O coverage, there is an interplay between the energy gained by O intercalation and the instability in the graphene sheet due to the presence of unsaturated C atoms which drives the reconstruction of the Ni surface at O coverages below 0.5 ML. With the increase in O coverage we find that there is huge enhancement in the magnetic moments on the Ni atoms at the interface. Most interestingly, for the interface at half a monolayer O coverage, we find that there is a significant enhancement in the magnetic moment of the graphone sheet that otherwise is quenched when adsorbed on the Ni(111) surface in absence of oxygen.