Unusual magnetic properties of functionalized graphene nanoribbons

Journal of Physical Chemistry Letters

Volumn 4, Issue 15, 2013, Pages 2482-2488

  Wu, Menghao ^a   Zeng, Xiao Cheng ^b   Jena, Puru ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^b UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

cyano; first principles calculations; fluorine; graphene nanoribbons; metal embedded

Indexed keywords

CYANO; FIRST-PRINCIPLES CALCULATION; FUNCTIONALIZED GRAPHENE; GRAPHENE NANORIBBONS; GRAPHENE NANORIBBONS (GNRS); HIGH MAGNETIC ANISOTROPY; METAL-EMBEDDED; SPINTRONICS APPLICATION;

CALCULATIONS; ELECTRIC FIELDS; EMBEDDED SYSTEMS; FLUORINE; GRAPHENE; MAGNETIC ANISOTROPY; MAGNETIC MOMENTS; MANGANESE; METALLIZING; TRANSITION METALS;

NANORIBBONS;

EID: 84881305302     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401216j     Document Type: Article

References (51)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, I. V.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-Dimensional Gas of Massless Dirac Fermions in Graphene Nature 2005, 438, 197-200
2. Katsnelson, M. L; Novoselov, K. S.; Geim, A. K. Chiral Tunnelling and the Klein Paradox in Graphene Nat. Phys. 2006, 2, 620-625
3. Peres, N. M. R.; Castro Neto, A. H.; Guinea, F. Conductance Quantization in Mesoscopic Graphene Phys. Rev. B 2006, 73, 295411
4. Zhou, S. Y.; Gwenon, G. H.; Graf, J.; Ferdorov, A. V.; Spataru, C. D.; Diehl, R. D.; Kopelevich, Y.; Lee, D. H.; Louie, S. G.; Lanzara, A. First Direct Observation of Dirac Fermions in Graphite Nat Phys. 2006, 2, 595-599
5. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
6. Novoselov, K. S.; Jiang, Z.; Zhang, Y.; Morozov, S. V.; Stormer, H. L.; Zeitler, U.; Maan, J. C.; Boebinger, G. S.; Kim, P.; Geim, A. K. Room-Temperature Quantum Hall Effect in Graphene Science 2007, 315, 1379-1379
7. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
8. Fujita, M.; Wakabayashi, K.; Nakada, K.; Kusakabe, K. J. Peculiar Localized State at Zigzag Graphite Edge J. Phys. Soc. Jpn. 1996, 65, 1920-1923
9. Miyamoto, Y.; Nakada, K.; Fujita, M. First-Principles Study of Edge States of H-Terminated Graphitic Ribbons Phys. Rev. B 1999, 60, 16211
10. Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Edge State in Graphene Ribbons: Nanometer Size Effect and Edge Shape Dependence Phys. Rev. B 1996, 54, 17954-17961
11. Pisani, L.; Chan, J. A.; Montanari, B.; Harrison, N. M. Electronic Structure and Magnetic Properties of Graphitic Ribbons Phys. Rev. B 2007, 75, 064418
12. Son, Y.-W.; Cohen, M. L.; Louie, S. G. Half-Metallic Graphene Nanoribbons Nature 2006, 444, 347-349
13. Kan, E. J.; Li, Z.; Yang, J. L.; Hou, J. G. Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons J. Am. Chem. Soc. 2008, 130, 4224-4225
14. Wu, M.; Wu, X.; Gao, Y.; Zeng, X. C. Materials Design of Half-Metallic Graphene and Graphene Nanoribbons Appl. Phys. Lett. 2009, 94, 22311
15. Wu, M.; Wu, X.; Zeng, X. C. Exploration of Half Metallicity in Edge-Modified Graphene Nanoribbons J. Phys. Chem. C 2010, 114, 3937-3944
16. Kim, W. Y.; Kim, K. S. Prediction of Very Large Values of Magnetoresistance in a Graphene Nanoribbon Device Nat. Nanotechnol. 2008, 3, 408-412
17. Mermin, N. D.; Wagner, H. Absence of Ferromagnetism or Antiferromagnetism in One- or Two-Dimensional Isotropic Heisenberg Models Phys. Rev. Lett. 1966, 17, 1133-1136
18. Areshkin, D. A.; White, C. T. Graphene Nano-Strip Patterns As the Building Blocks for Integrated Circuits Nano Lett. 2007, 7, 3253-3259
19. Li, Z.; Qian, H.; Wu, J.; Gu, B.-L.; Duan, W. Role of Symmetry in the Transport Properties of Graphene Nanoribbons under Bias Phys. Rev. Lett. 2008, 100, 206802
20. Kunstmann, J.; Ozdogan, C.; Quandt, A.; Fehske, H. Stability of Edge States and Edge Magnetism in Graphene Nanoribbons Phys. Rev. B 2011, 83, 045414
21. Yazyev, O. V.; Katsnelson, M. I. Magnetic Correlations at Graphene Edges: Basis for Novel Spintronics Devices Phys. Rev. Lett. 2008, 100, 047209
22. Muñoz-Rojas, F.; Fernández-Rossier, J.; Palacios, J. J. Magnetic Correlations at Graphene Edges: Basis for Novel Spintronics Devices Phys. Rev. Lett. 2009, 102, 136810
23. Sargolzaei, M.; Gudarzi, F. Magnetic Properties of Single 3d Transition Metals Adsorbed on Graphene and Benzene: A Density Functional Theory Study J. Appl. Phys. 2011, 110, 064303
24. Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-Principles Study of Metal Adatom Adsorption on Graphene Phys. Rev. B 2008, 77, 235430
25. Krasheninnikov, A. V.; Lehtinen, P. O.; Foster, A. S.; Pyykkö, P.; Nieminen, R. M. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism Phys. Rev. Lett. 2009, 102, 126807
26. Wang, Y.; Cao, C.; Cheng, H.-P. Metal-Terminated Graphene Nanoribbons Phys. Rev. B 2010, 82, 205429
27. Cao, C.; Wang, Y.; Cheng, H.; Jiang, J. Z. Perfect Spin-Filtering and Giant Magnetoresistance with Fe-Terminated Graphene Nanoribbon Appl. Phys. Lett. 2011, 99, 073110
28. Li, Y.; Zhou, Z.; Yu, G.; Chen, W.; Chen, Z. CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts J. Phys. Chem. C 2010, 114, 6250
29. Wu, M.; Pei, Y.; Zeng, X. C. Planar Tetracoordinate Carbon Strips in Edge Decorated Graphene Nanoribbon J. Am. Chem. Soc. 2010, 132, 5554-5555
30. Wu, M.; Pei, Y.; Dai, J.; Li, H.; Zeng, X. C. Tri-Wing Graphene Nano-Paddle-Wheel with a Single-File Metal Joint: Formation of Multi-Planar Tetracoordinated-Carbon (ptC) Strips J. Phys. Chem. C 2012, 116, 11378
31. Wu, M.; Gao, Y.; Zhang, Z. Y.; Zeng, X. C. Edge-Decorated Graphene Nanoribbons by Scandium As Hydrogen Storage Media Nanoscale 2012, 4, 915
32. Koskinen, P.; Malola, S.; Hakkinen, H. Self-Passivating Edge Reconstructions of Graphene Phys. Rev. Lett. 2008, 101, 115502
33. Delley, B. Numerical Method for Solving the Local Density Functional for Polyatomic Molecules J. Chem. Phys. 1990, 92, 508-517
34. Delley, B. From Moelcules to Solids with the DMol3 Approach J. Chem. Phys. 2003, 113, 7756-7764
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
36. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
37. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558
38. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
39. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758
40. Kittel, C. Introduction to Solid State Physics, 8 th ed.; John Wiley & Sons, Inc.: Hoboken, NJ, 2005.
41. Watt, W.; Johnson, W. Mechanism of Oxidisation of Polyacrylonitrile Fibres Nature 1975, 257, 210-212
42. Johnson, J. W.; Marjoram, J. R.; Rose, P. G. Prospects for Carbon Fibres Nature 1969, 221, 357-357
43. Jenkins, G. M.; Kawamura, K. Polymeric Carbons-Carbon Fibre. Glass and Char; Cambridge University Press: Cambridge, U.K., 1976.
44. Gambardella, P.; Rusponi, S.; Veronese, M.; Dhesi, S. S.; Grazioli, C.; Dallmeyer, A.; Cabria, I.; Zeller, R.; Dederichs, P. H.; Kern, K.; Carbon, C.; Brune, H. Giant Magnetic Anisotropy of Single Cobalt Atoms and Nanoparticles Science 2003, 300, 1130-1133
45. Luo, S. J.; Guo, G. Y.; Larel, A. A Magnetism of 3d-Transition Metal (Fe, Co, and Ni) Nanowires on w-BN (0001) J. Phys. Chem. C 2009, 113, 14615-14622
46. Yu, D.; Lupton, E. M.; Liu, M.; Liu, W.; Liu, F. Collective Magnetic Behavior of Graphene Nanohole Superlattices Nano Res 2008, 1, 56-62
47. Sato, K.; Dederichs, P. H.; Katayama-Yoshida, H. Curie Temperatures of III-V Diluted Magnetic Semiconductors Calculated from First Principles Europhys. Lett. 2003, 61, 403
48. Kurz, Ph.; Bihlmayer, G.; Blügel, S. Magnetism and Electronic Structure of hcp Gd and the Gd(0001) Surface J. Phys.: Condens. Matter 2002, 14, 6353
49. Zhou, J.; Wang, Q.; Sun, Q.; Kawazoe, Y.; Jena, P. Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets J. Phys. Chem. Lett. 2012, 10, 3109-3114
50. 2+-Bonded Reduced Graphene Oxide with Strong Radiative Recombination in Broad Visible Range Caused by Resonant Energy Transfer Nano Lett. 2011, 11, 3951-3956
51. Panich, A. M.; Shames, A. I; Aleksenskii, A. E.; Dideikin, A. Magnetic Resonance Evidence of Manganese-Graphene Complexes in Reduced Graphene Oxide Solid State Commun. 2012, 152, 466-468