First principles study of magnetism in nanographenes

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

doi:10.1063/1.2770722

First principles study of magnetism in nanographenes

Journal Article · Sat Sep 01 00:00:00 EDT 2007 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2770722· OSTI ID:930992

Jiang, Deen ^[1]; ^[1]; ^[1]

ORNL

Magnetism in nanographenes (also know as polycyclic aromatic hydrocarbons, or PAHs) are studied with first principles density functional calculations. We find that an antiferromagnetic (AFM) phase appears as the PAH reaches a certain size. This AFM phase in PAHs has the same origin as the one in infinitely long zigzag-edged graphene nanoribbons, namely, from the localized electronic state at the zigzag edge. The smallest PAH still having an AFM ground state is identified. With increased length of the zigzag edge, PAHs approach an infinitely long ribbon in terms of (1) the energetic ordering and difference among the AFM, ferromagnetic (FM), and nonmagnetic (NM) phases and (2) the average local magnetic moment at the zigzag edges. These PAHs serve as ideal targets for chemical synthesis of nanographenes that possess magnetic properties. Moreover, our calculations support the interpretation that experimentally observed magnetism in activated carbon fibers originates from the zigzag edges of the nanographenes.

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

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 930992

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Journal Issue: 12 Vol. 127; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (51)

The rise of graphene Geim, A. K.; Novoselov, K. S. Nature Materials, Vol. 6, Issue 3, p. 183-191 https://doi.org/10.1038/nmat1849	journal	March 2007
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
Two-dimensional gas of massless Dirac fermions in graphene Novoselov, K. S.; Geim, A. K.; Morozov, S. V. Nature, Vol. 438, Issue 7065, p. 197-200 https://doi.org/10.1038/nature04233	journal	November 2005
The structure of suspended graphene sheets Meyer, Jannik C.; Geim, A. K.; Katsnelson, M. I. Nature, Vol. 446, Issue 7131, p. 60-63 https://doi.org/10.1038/nature05545	journal	March 2007
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
Two-dimensional atomic crystals Novoselov, K. S.; Jiang, D.; Schedin, F. Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453 https://doi.org/10.1073/pnas.0502848102	journal	July 2005
Peculiar width dependence of the electronic properties of carbon nanoribbons Ezawa, Motohiko Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045432	journal	January 2006
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 ribbons without hydrogen-termination: Electronic structures and stabilities Kawai, Takazumi; Miyamoto, Yoshiyuki; Sugino, Osamu Physical Review B, Vol. 62, Issue 24 https://doi.org/10.1103/PhysRevB.62.R16349	journal	December 2000
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
Peculiar Localized State at Zigzag Graphite Edge Fujita, Mitsutaka; Wakabayashi, Katsunori; Nakada, Kyoko Journal of the Physical Society of Japan, Vol. 65, Issue 7 https://doi.org/10.1143/JPSJ.65.1920	journal	July 1996
Observation of zigzag and armchair edges of graphite using scanning tunneling microscopy and spectroscopy Kobayashi, Yousuke; Fukui, Ken-ichi; Enoki, Toshiaki Physical Review B, Vol. 71, Issue 19 https://doi.org/10.1103/PhysRevB.71.193406	journal	May 2005
High performance computational chemistry: An overview of NWChem a distributed parallel application Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E. Computer Physics Communications, Vol. 128, Issue 1-2 https://doi.org/10.1016/S0010-4655(00)00065-5	journal	June 2000
Pentacene Disproportionation during Sublimation for Field-Effect Transistors Roberson, Luke B.; Kowalik, Janusz; Tolbert, Laren M. Journal of the American Chemical Society, Vol. 127, Issue 9 https://doi.org/10.1021/ja044586r	journal	March 2005
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Electronic structure of a stepped graphite surface Kobayashi, Katsuyoshi Physical Review B, Vol. 48, Issue 3 https://doi.org/10.1103/PhysRevB.48.1757	journal	July 1993
Chiral tunnelling and the Klein paradox in graphene Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K. Nature Physics, Vol. 2, Issue 9 https://doi.org/10.1038/nphys384	journal	August 2006
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
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
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Room-Temperature Quantum Hall Effect in Graphene Novoselov, K. S.; Jiang, Z.; Zhang, Y. Science, Vol. 315, Issue 5817 https://doi.org/10.1126/science.1137201	journal	March 2007
Magnetic properties of nanographite with modified zigzag edges Maruyama, Masanori; Kusakabe, Koichi; Tsuneyuki, Shinji Journal of Physics and Chemistry of Solids, Vol. 65, Issue 2-3 https://doi.org/10.1016/j.jpcs.2003.10.004	journal	March 2004
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
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
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
Defect-induced magnetism in graphene Yazyev, Oleg V.; Helm, Lothar Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/PhysRevB.75.125408	journal	March 2007
Ground-state properties of nanographite systems with zigzag edges Hikihara, Toshiya; Hu, Xiao; Lin, Hsiu-Hau Physical Review B, Vol. 68, Issue 3 https://doi.org/10.1103/PhysRevB.68.035432	journal	July 2003
From Armchair to Zigzag Peripheries in Nanographenes Kastler, Marcel; Schmidt, Jochen; Pisula, Wojciech Journal of the American Chemical Society, Vol. 128, Issue 29 https://doi.org/10.1021/ja062026h	journal	July 2006
Electronic and magnetic properties of nanographite ribbons Wakabayashi, Katsunori; Fujita, Mitsutaka; Ajiki, Hiroshi Physical Review B, Vol. 59, Issue 12 https://doi.org/10.1103/PhysRevB.59.8271	journal	March 1999
Graphenes as Potential Material for Electronics Wu, Jishan; Pisula, Wojciech; Müllen, Klaus Chemical Reviews, Vol. 107, Issue 3 https://doi.org/10.1021/cr068010r	journal	March 2007
Magnetic nanographite Kusakabe, Koichi; Maruyama, Masanori Physical Review B, Vol. 67, Issue 9 https://doi.org/10.1103/PhysRevB.67.092406	journal	March 2003
Graphitic polymer strips with edge states Klein, D. J. Chemical Physics Letters, Vol. 217, Issue 3 https://doi.org/10.1016/0009-2614(93)E1378-T	journal	January 1994
Induced Magnetic Ordering by Proton Irradiation in Graphite Esquinazi, P.; Spemann, D.; Höhne, R. Physical Review Letters, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevLett.91.227201	journal	November 2003
Unique chemical reactivity of a graphene nanoribbon’s zigzag edge Jiang, De-en; Sumpter, Bobby G.; Dai, Sheng The Journal of Chemical Physics, Vol. 126, Issue 13 https://doi.org/10.1063/1.2715558	journal	April 2007
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
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
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
Electronic Structure and Stability of Semiconducting Graphene Nanoribbons Barone, Verónica; Hod, Oded; Scuseria, Gustavo E. Nano Letters, Vol. 6, Issue 12 https://doi.org/10.1021/nl0617033	journal	December 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
Electrical Conductance of Zigzag Nanographite Ribbons with Locally Applied gate Voltage Wakabayashi, Katsunori; Aoki, Takashi International Journal of Modern Physics B, Vol. 16, Issue 32 https://doi.org/10.1142/S0217979202014917	journal	December 2002
Magnetism in All-Carbon Nanostructures with Negative Gaussian Curvature Park, Noejung; Yoon, Mina; Berber, Savas Physical Review Letters, Vol. 91, Issue 23 https://doi.org/10.1103/PhysRevLett.91.237204	journal	December 2003
Graphitic Molecules with Partial “Zig/Zag” Periphery Wang, Zhaohui; Tomović, Željko; Kastler, Marcel Journal of the American Chemical Society, Vol. 126, Issue 25 https://doi.org/10.1021/ja048580d	journal	June 2004
Electronic structure and magnetic properties of graphitic ribbons Pisani, L.; Chan, J. A.; Montanari, B. Physical Review B, Vol. 75, Issue 6 https://doi.org/10.1103/PhysRevB.75.064418	journal	February 2007
Structures, C–H and C–CH3 bond energies at borders of polycyclic aromatic hydrocarbons May, Klaus; Dapprich, Stefan; Furche, Filipp Physical Chemistry Chemical Physics, Vol. 2, Issue 22 https://doi.org/10.1039/b005595f	journal	January 2000
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
Strong Suppression of Weak Localization in Graphene Morozov, S. V.; Novoselov, K. S.; Katsnelson, M. I. Physical Review Letters, Vol. 97, Issue 1 https://doi.org/10.1103/PhysRevLett.97.016801	journal	July 2006
Magnetic ordering at the edges of graphitic fragments: Magnetic tail interactions between the edge-localized states Lee, Hosik; Son, Young-Woo; Park, Noejung Physical Review B, Vol. 72, Issue 17 https://doi.org/10.1103/PhysRevB.72.174431	journal	November 2005
Unconventional quantum Hall effect and Berry’s phase of 2π in bilayer graphene Novoselov, K. S.; McCann, E.; Morozov, S. V. Nature Physics, Vol. 2, Issue 3 https://doi.org/10.1038/nphys245	journal	February 2006
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Spin- and charge-polarized states in nanographene ribbons with zigzag edges Yamashiro, Atsushi; Shimoi, Yukihiro; Harigaya, Kikuo Physical Review B, Vol. 68, Issue 19 https://doi.org/10.1103/PhysRevB.68.193410	journal	November 2003
Coulomb interactions and ferromagnetism in pure and doped graphene Peres, N. M. R.; Guinea, F.; Castro Neto, A. H. Physical Review B, Vol. 72, Issue 17 https://doi.org/10.1103/PhysRevB.72.174406	journal	November 2005

Similar Records

First-principles study of carrier-induced ferromagnetism in bilayer and multilayer zigzag graphene nanoribbons

Journal Article · Mon Apr 07 00:00:00 EDT 2014 · Applied Physics Letters · OSTI ID:22261584

Spin splitting of dopant edge state in magnetic zigzag graphene nanoribbons

Journal Article · Tue Dec 21 23:00:00 EST 2021 · Nature (London) · OSTI ID:1900420

From trans-polyacetylene to zigzag-edged graphene nanoribbons

Journal Article · Wed Dec 31 23:00:00 EST 2008 · Chemical Physics Letters · OSTI ID:972319

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
ACTIVATED CARBON
ANTIFERROMAGNETISM
CARBON FIBERS
DENSITY FUNCTIONAL METHOD
FERROMAGNETISM
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MAGNETISM
NANOSTRUCTURES
PHASE TRANSFORMATIONS
POLYCYCLIC AROMATIC HYDROCARBONS
SYNTHESIS

First principles study of magnetism in nanographenes

Citation Formats

References (51)

Similar Records

Related Subjects