Localized edge vibrations and edge reconstruction by joule heating in graphene nanostructures

Control of the edge topology of graphene nanostructures is critical to graphene-based electronics. A means of producing atomically smooth zigzag edges using electronic current has recently been demonstrated in experiments [Jia, Science 323, 1701 (2009)10.1126/science.1166862]. We develop a microscopic theory for current-induced edge reconstruction using density functional theory. Our calculations provide evidence for localized vibrations at edge interfaces involving unpassivated armchair edges. We demonstrate that these vibrations couple to the current, estimate their excitation by Joule heating, and argue that they are the likely cause of the reconstructions observed in the experiments.