Doping graphene with a monovacancy: Bonding and magnetism

Abstract

The possibility of creation of nanostructures on graphene and carbon nanotubes was investigated by placing different atoms at a single vacancy of graphene. Using the SIESTA software package and a high-throughput computing approach, we have consistently identified the binding energy and magnetic properties of 49 elements of the periodic table. The results show that all atomic species are stable at room temperature; some elements exhibit interesting magnetic behavior. E.g. Ni is not magnetic, whereas Al, Ga and P have magnetic moment. It is widely accepted that the rarity of metal-doped graphenes could be explained by the tendency of metal atoms to form clusters instead of doping. We analyzed corresponding binding energies and proved the opposite statement.