Topological defects in graphene, dislocations and grain boundaries, are still not well understood despite the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene characterized by arbitrary Burgers vectors as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations we investigate thermodynamic and electronic properties of these topological defects, finding energetically favorable symmetric large-angle grain boundaries, strong tendency toward out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. The present results show that dislocations and grain boundaries are important intrinsic defects in graphene which may be used for engineering graphene-based nanomaterials and functional devices.

• Received 1 April 2010

DOI:https://doi.org/10.1103/PhysRevB.81.195420