The unique chemical reactivity of a graphene nanoribbon's zigzag edge

Jiang, Deen; Dai, Sheng; Sumpter, Bobby G.

doi:10.1063/1.2715558

Title: The unique chemical reactivity of a graphene nanoribbon's zigzag edge

Journal Article · Sun Apr 01 00:00:00 EDT 2007 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2715558· OSTI ID:930895

Jiang, Deen ^[1];

^[1];

^[1]

ORNL

The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical? concept for the edge carbon atoms is introduced to characterize their chemical reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 930895

Journal Information:: The Journal of Chemical Physics, Vol. 126, Issue 13; ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (29)

Processing of giant graphene molecules by soft-landing mass spectrometry Räder, Hans Joachim; Rouhanipour, Ali; Talarico, Anna Maria Nature Materials, Vol. 5, Issue 4, p. 276-280 https://doi.org/10.1038/nmat1597	journal	March 2006
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Energy Gaps in Graphene Nanoribbons Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G. Physical Review Letters, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevLett.97.216803	journal	November 2006
Spatially Resolved Raman Spectroscopy of Carbon Electrode Surfaces: Observations of Structural and Chemical Heterogeneity Ray, Kenneth; McCreery, Richard L. Analytical Chemistry, Vol. 69, Issue 22 https://doi.org/10.1021/ac9705531	journal	November 1997
New type of antiferromagnetic state in stacked nanographite Harigaya, Kikuo Chemical Physics Letters, Vol. 340, Issue 1-2 https://doi.org/10.1016/S0009-2614(01)00430-4	journal	May 2001
Magnetic nanographite: an approach to molecular magnetism Enoki, Toshiaki; Kobayashi, Yousuke Journal of Materials Chemistry, Vol. 15, Issue 37 https://doi.org/10.1039/b500274p	journal	January 2005
How Do Aryl Groups Attach to a Graphene Sheet? Jiang, De-en; Sumpter, Bobby G.; Dai, Sheng The Journal of Physical Chemistry B, Vol. 110, Issue 47, p. 23628-23632 https://doi.org/10.1021/jp065980+	journal	October 2006
Lattice Distortion in Nanographite Ribbons Fujita, Mitsutaka; Igami, Masatsura; Nakada, Kyoko Journal of the Physical Society of Japan, Vol. 66, Issue 7 https://doi.org/10.1143/JPSJ.66.1864	journal	July 1997
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Covalent Modification of Carbon Surfaces by Aryl Radicals Generated from the Electrochemical Reduction of Diazonium Salts Allongue, Philippe; Delamar, Michel; Desbat, Bernard Journal of the American Chemical Society, Vol. 119, Issue 1 https://doi.org/10.1021/ja963354s	journal	January 1997
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Graphitic Edges and Unpaired π-Electron Spins Klein, D. J.; Bytautas, L. The Journal of Physical Chemistry A, Vol. 103, Issue 26 https://doi.org/10.1021/jp990510j	journal	July 1999
Edge state on hydrogen-terminated graphite edges investigated by scanning tunneling microscopy Kobayashi, Yousuke; Fukui, Ken-ichi; Enoki, Toshiaki Physical Review B, Vol. 73, Issue 12 https://doi.org/10.1103/PhysRevB.73.125415	journal	March 2006
Gauge Field for Edge State in Graphene Sasaki, Ken-ichi; Murakami, Shuichi; Saito, Riichiro Journal of the Physical Society of Japan, Vol. 75, Issue 7 https://doi.org/10.1143/JPSJ.75.074713	journal	July 2006
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electron-Electron Interaction in Nanographite Ribbons Nakada, Kyoko; Igami, Masatsura; Fujita, Mitsutaka Journal of the Physical Society of Japan, Vol. 67, Issue 7 https://doi.org/10.1143/JPSJ.67.2388	journal	July 1998
Observations of local electron states on the edges of the circular pits on hydrogen-etched graphite surface by scanning tunneling spectroscopy Klusek, Z.; Waqar, Z.; Denisov, E. A. Applied Surface Science, Vol. 161, Issue 3-4 https://doi.org/10.1016/S0169-4332(00)00374-3	journal	July 2000
Nucleation and Growth of Functionalized Aryl Films on Graphite Electrodes Kariuki, James K.; McDermott, Mark T. Langmuir, Vol. 15, Issue 19 https://doi.org/10.1021/la990295y	journal	September 1999
Edge state in graphene ribbons: Nanometer size effect and edge shape dependence Nakada, Kyoko; Fujita, Mitsutaka; Dresselhaus, Gene Physical Review B, Vol. 54, Issue 24 https://doi.org/10.1103/PhysRevB.54.17954	journal	December 1996
Disordered Magnetism at the Metal-Insulator Threshold in Nano-Graphite-Based Carbon Materials Shibayama, Yoshiyuki; Sato, Hirohiko; Enoki, Toshiaki Physical Review Letters, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevLett.84.1744	journal	February 2000
Magnetic Structure of Nano-Graphite Möbius Ribbon Wakabayashi, Katsunori; Harigaya, Kikuo Journal of the Physical Society of Japan, Vol. 72, Issue 5 https://doi.org/10.1143/JPSJ.72.998	journal	May 2003
Stabilization mechanism of edge states in graphene Sasaki, K.; Murakami, S.; Saito, R. Applied Physics Letters, Vol. 88, Issue 11 https://doi.org/10.1063/1.2181274	journal	March 2006
Graphene-based composite materials Stankovich, Sasha; Dikin, Dmitriy A.; Dommett, Geoffrey H. B. Nature, Vol. 442, Issue 7100, p. 282-286 https://doi.org/10.1038/nature04969	journal	July 2006
Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study Barone, Verónica; Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1668635	journal	April 2004
Nucleophilic and electrophilic displacements on covalently modified carbon: introducing 4,4′-bipyridinium on grafted glassy carbon electrodes Holm, Allan Hjarbæk; Møller, Rikke; Vase, Karina Højrup New Journal of Chemistry, Vol. 29, Issue 5 https://doi.org/10.1039/b415623d	journal	January 2005
Scanning tunneling microscopy and spectroscopy of the electronic local density of states of graphite surfaces near monoatomic step edges Niimi, Y.; Matsui, T.; Kambara, H. Physical Review B, Vol. 73, Issue 8 https://doi.org/10.1103/PhysRevB.73.085421	journal	February 2006
Half-metallic graphene nanoribbons Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G. Nature, Vol. 444, Issue 7117 https://doi.org/10.1038/nature05180	journal	November 2006
On the Chemical Nature of Graphene Edges: Origin of Stability and Potential for Magnetism in Carbon Materials Radovic, Ljubisa R.; Bockrath, Bradley Journal of the American Chemical Society, Vol. 127, Issue 16 https://doi.org/10.1021/ja050124h	journal	April 2005

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