Correlated magnetic states in extended one-dimensional defects in graphene

Abstract

Ab initio calculations indicate that while the electronic states introduced by tilt grain boundaries in graphene are only partially confined to the defect core, a translational grain boundary introduces states near the Fermi level that are very strongly confined to the core of the defect, and display a ferromagnetic instability. The translational boundary lies along a graphene zigzag direction and its magnetic state is akin to that which has been theoretically predicted to occur on zigzag edges of graphene ribbons. Unlike ribbon edges, the translational grain boundary is fully immersed within the bulk of graphene, hence its magnetic state is protected from the contamination and reconstruction effects that have hampered experimental detection of the magnetic ribbon states. Moreover, our calculations suggest that charge transfer between grain boundaries and the bulk in graphene is short ranged, with charge redistribution confined to ∼5 Å from the geometric center of the 1D defects.