Stability and electronic properties of the graphene-supported FeO nanostructures including clusters and monolayer

Integration of graphene with subnano clusters or monolayer of FeO can facilitate the formation of nanostructures with applications in magnetic storage or health-related areas. In this paper, first-principles calculations are performed to investigate the stability and electronic properties of such supported nanostructures. The results show that a noticeable hybridization occurs between Fe and C atoms at the interface that provide stability to both the clusters and monolayer on graphene. The substrate-induced changes in the electronic properties of the (FeO)_n clusters are small since the clusters appeared to be weakly adsorbed on the surface. However, this is not the case with FeO(111) monolayer for which a buckled configuration is predicted to be energetically preferred on graphene. Subsequently, graphene-supported FeO(111) monolayer exhibits half-metallicity with ferrimagnetic alignment of the magnetic moments in the lattice with finite total magnetic moment. The interface bonding, therefore, appears to define the characteristics of graphene-supported FeO(111) monolayer, though it makes small but noticeable changes in the graphene-supported (FeO)_n clusters.