It was noted that topological defects in graphene, dislocations and grain boundaries, were still not well understood in spite of the considerable number of experimental observations. A general approach was introduced here for constructing dislocations in grapheme, characterized by arbitrary Burgers vectors, as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations thermodynamic and electronic properties of these topological defects were investigated; finding energetically favourable symmetric large-angle grain boundaries, a strong tendency towards out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. The present results showed that dislocations and grain boundaries were important intrinsic defects in graphene which might be used for engineering graphene-based nanomaterials and functional devices.

Topological Defects in Graphene: Dislocations and Grain Boundaries. O.V.Yazyev, S.G.Louie: Physical Review B, 2010, 81[19], 195420