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WIREs Comput Mol Sci
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Making graphene nanoribbons: a theoretical exploration

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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
Nanocutting of graphene: (a) observation by scanning electron microscope (SEM) of nanocut channels on a graphite surface by nanosized nickel particles under Ar/H2 gas flow. (Reproduced with permission from Ref . Copyright 2008 Tsinghua Press and Springer‐Verlag); (b) and (c) Schematic representation of the etching of graphene (Reproduced with permission from Ref . Copyright 2013 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim); (d) Top‐down view of graphene etching by a molten nanoparticle, showing possible step structure of graphene layers at the edge undergoing etching; (e) 2D representation of etching, showing advancing and receding contact angles. (Reproduced with permission from Ref . Copyright 2010 American Institute of Physics)
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(a) Schematic procedure of cutting a carbon nanotube to form a nanoribbon. (Reproduced with permission from Ref . Copyright 2009 Nature Publishing Group). (b) Three possible directions for oxygen atoms adsorbed on the SWCNT wall. (c) Minimum energy pathways of an O atom moving to the different end of an initial O atom adsorbing on the (9, 0) nanotube at α = 30° and α + 60° = 90° directions. The insets show the initial and final configurations. (d) Predicted displays of oxidative opening (6, 3), (9, 0), and (5, 5) SWCNTs into ZZ graphene nanoribbons along the energy optimum directions. (Reproduced with permission from Ref . Copyright 2010 The American Physical Society)
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Epoxy chains have angles of α = 90° (a), α = 60° (b), α = 30° (c), and α = 0° (d) to the strain. (e) Binding energies versus strain for α = 0°, 30°, 60°, and 90° epoxy chains. (f) Reaction barriers for α = 0°, 30°, 60°, and 90° epoxy chains preloaded at a strain of 3%. The dashed line denotes the reaction barrier at a strain of 0%. (g) Schematic procedure of a potential experimental route to apply external tensile strain to cut graphene into graphene nanoribbons (GNRs). (Reproduced with permission from Ref . Copyright 2012 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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(a) Graphene sheet with epoxy chain, epoxy pair chain, and carbonyl pair chain. (Reproduced with permission from Ref . Copyright 2009 The American Chemical Society); (b) Schematic of oxygen attack on graphite. (Reproduced with permission from Ref . Copyright 2006 Nature Publishing Group)
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(a) One epoxy group is attached to a coronene (C24H12) molecule. (b) Two epoxy groups are aligned on a coronene molecule to initiate an unzipping process. (c) Three epoxy groups are aligned on a piece of graphene. (d) Four epoxy groups aligned on a piece of graphene. The graphene platelet shows a crack. (Reproduced with permission from Ref . Copyright 2006 The American Physical Society)
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(a) Atomic force microscope (AFM) image of the oxidized single graphene sheet with ordered wrinkles in room temperature. (b) Possible structural model of the linear epoxy groups for the observed height profile in (a) is shown. In the stick and ball model, carbon and oxygen atoms are colored gray and red, respectively. (Reproduced with permission from Ref . Copyright 2010 American Chemical Society)
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(a) Unzipping of a SWCNT with a hydrogen molecule, (b) Cu atom‐catalyzed H–H bond breaking, and (c) Cu‐atom‐catalyzed C–C bond breaking on the edge of a short (5,5) SWCNT. (d) Unzipping a (5,5) SWCNT into a long narrow graphene nanoribbon (GNR). (Reproduced with permission from Ref . Copyright 2011 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim).
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Competition between metal‐passivated graphene edges and the hydrogen‐terminated edges. The insets show the metal–ZZ graphene (M–G) interface and H–ZZ graphene (H–G) edge, respectively. The purple and dark‐yellow ellipses denote the experimental conditions of catalytic cutting of graphene by Ni and Co, respectively. (Reproduced with permission from Ref . Copyright 2014 American Chemical Society)
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(a) Various graphene edges denoted by the chiral indexes (n, m) with respect to the basis vectors of the graphene lattice. (b)–(e) Graphene–Ni(111) interfaces where the edges of the graphene are ZZ, (9,2), (2,1), and AC, respectively. Green, black, and ultramarine balls represent H, C, and Ni atoms, respectively. The interfacial carbon atoms are highlighted in red. (f) Graphene–Ni(111), Co(111), Cu(111), and Ag(111) interfacial formation energies per unit of interfacial length (in nanometer) as a function of the chiral angle of the graphene edge. (Reproduced with permission from Ref . Copyright 2014 American Chemical Society)
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(a) Atomic force microscope (AFM) phase image of etched single layer graphene with produced geometric nanostructures. (b) AFM height image of equilateral triangle connected to three nanoribbons. (c) AFM height image of a trench which avoids crossing another trench, running parallel to it. (d) Catalytic cutting of graphene by metal nanoparticles along the armchair (left) and zigzag (right) edged channels. (Reproduced with permission from Ref . Copyright 2009 American Chemical Society; Ref . Copyright 2014 American Chemical Society)
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