Localization of Metallicity and Magnetic Properties of Graphene and of Graphene Nanoribbons Doped With Boron Clusters

Abstract

As a possible way of modifying the intrinsic properties of graphene, we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique can be readily applied to graphene. We find that B-7 clusters embedded into graphene and graphene nanoribbons are structurally stable and locally metallize the system. This is done both by the reduction of the Fermi energy and by the introduction of boron states near the Fermi level. A linear chain of boron clusters forms a metallic "wire" inside the graphene matrix. In a zigzag edge graphene nanoribbon, the cluster-related states tend to hybridize with the edge and bulk states. The magnetism in boron-doped graphene systems is generally very weak. The presence of boron clusters weakens the edge magnetism in zigzag edge graphene nanoribbon, rather than making the system appropriate for spintronics. Thus, the doping of graphene with the cluster implantation technique might be a viable technique to locally metallize graphene without destroying its attractive bulk properties.