Making graphene nanoribbons: a theoretical exploration

Graphene nanoribbons ( GNRs ), thin and long strips of single carbon layer, exhibit very charming electronic and magnetic properties, and show great promising applications in electronics and optoelectronics devices. Therefore, reliable and efficient techniques of making high‐quality GNRs have attracted enormous interests in recent years. Numerous methods of making GNRs , including both top‐down and bottom‐up schemes, have been developed, and among them, metal‐catalyzed and oxidative cutting of graphene and/or carbon nanotube as two most promising approaches have been widely used to fabricate GNRs with different widths, edges, and defects. However, precise control of mass production of narrow GNRs with well‐defined and smooth edges is still very challenging. To reach this goal, it is essential to well understand the underlying mechanisms of making GNRs in different conditions, such as the force that drives the cutting process, catalyst, and agent‐dependent cutting behavior, orientation‐selective cutting at the atomic level. Recently, theoretical investigations based on quantum chemical calculations have made great progress in this area. WIREs Comput Mol Sci 2016, 6:243–254. doi: 10.1002/wcms.1246 This article is categorized under: Structure and Mechanism > Computational Materials Science