Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: a first-principles analysis

Abstract

Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of sp²-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nanoribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nanoribbon. Such warping results in delocalization of electrons in the defect states.