Geometric and electronic structure of closed graphene edges

Journal of Physical Chemistry Letters

Volumn 3, Issue 15, 2012, Pages 2097-2102

  Lopez Bezanilla, Alejandro ^a   Campos Delgado, Jessica ^b   Sumpter, Bobby G ^a   Baptista, Daniel L ^b   Hayashi, Takuya ^c   Kim, Yoong A ^c   Muramatsu, Hiroyuki ^c   Endo, Morinobu ^c   Achete, Carlos A ^b   Terrones, Mauricio ^d   Meunier, Vincent ^e  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b INSTITUTO NACIONAL DE METROLOGIA   (Brazil)

^c SHINSHU UNIVERSITY   (Japan)

^d PENNSYLVANIA STATE UNIVERSITY   (United States)

^e Rensselaer Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENHANCED REACTIVITY; FEW-LAYER GRAPHENE; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GRAPHENE NANO-RIBBON; GRAPHENE SHEETS; PLANAR GRAPHENE;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; SURFACE CHEMISTRY; TRANSMISSION ELECTRON MICROSCOPY;

GRAPHENE;

EID: 84864754874     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300695h     Document Type: Article

References (30)

1. Sun, Z.; James, D. K.; Tour, J. M. Graphene Chemistry: Synthesis and Manipulation J. Phys. Chem. Lett. 2011, 2, 2425-2432
2. Novoselov Novoselov, K. S. Nobel Lecture: Graphene: Materials in the Flatland Rev. Mod. Phys. 2011, 83, 837-849
3. Geim, A. K. Nobel Lecture: Random Walk to Graphene Rev. Mod. Phys. 2011, 83, 851-862
4. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene Rev. Mod. Phys. 2009, 81, 109
5. Rao, C. N. R.; Sood, A. K.; Voggu, R.; Subrahmanyam, K. S. Some Novel Atrributes of Graphene J. Phys. Chem. Lett. 2010, 1, 572-580
6. Kim, K.; Lee, Z.; Malone, B. D.; Chan, K. T.; Alemán, B.; Regan, W.; Gannett, W.; Crommie, M. F.; Cohen, M. L.; Zettl, A. Multiply Folded Graphene Phys. Rev. B 2011, 83, 245433
7. 3 Defect Structures in Graphite and Carbon Nanotubes Nature 1994, 367, 148-151
8. Roy, H.-V.; Kallinger, C.; Sattler, K. Study of Single and Multiple Foldings of Graphitic Sheets Surf. Sci. 1998, 407, 1-6
9. Ni, Z.; Wang, Y.; Yu, T.; You, Y.; Shen, Z. Reduction of Fermi Velocity in Folded Graphene Observed by Resonance Raman Spectroscopy Phys. Rev. B 2008, 77, 235403
10. Liu, Z.; Suenaga, K.; Harris, P. J. F.; Iijima, S. Open and Closed Edges of Graphene Layers Phys. Rev. Lett. 2009, 102, 015501
11. Campos-Delgado, J.; Kim, Y. A.; Hayashi, T.; Morelos-Gómez, A.; Hofmann, M.; Muramatsu, H.; Endo, M.; Terrones, H.; Shull, R. D.; Dresselhaus, M. S. Thermal Stability Studies of CVD-Grown Graphene Nanoribbons: Defect Annealing and Loop Formation Chem. Phys. Lett. 2009, 469, 177-182
12. Niyogi, S.; Bekyarova, E.; Hong, J; Khizroev, S.; Berger, C; de Heer, W; Haddon, R. C. Covalent Chemistry for Graphene Electronics J. Phys. Chem. Lett. 2011, 2, 2487-2498
13. Lee, Y.-S; Marzari, N. Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes Phys. Rev. Lett. 2006, 97, 116801
14. Liu, C.; Zhang, Q.; Stellacci, F.; Marzari, N.; Zheng, L.; Zhan, Z. Carbene-Functionalized Single-Walled Carbon Nanotubes and Their Electrical Properties Small 2011, 7, 1257-1263
15. Margine, E. R.; Bocquet, M.-L.; Blase, X. Thermal Stability of Graphene and Nanotube Covalent Functionalization Nano Lett. 2008, 8, 3315-3319
16. Lopez-Bezanilla, A.; Triozon, F.; Latil, S; Blase, X.; Roche, S. Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale Nano Lett. 2009, 9, 940-944
17. Campos-Delgado, J.; Baptista, D. L.; Lopez-Bezanilla, A.; Sumpter, B.; Meunier, V.; Kim, Y. A.; Muramatsu, H.; Hayashi, T.; Endo, M.; Terrones, M.; Achete, C. A. Nano-drilling of Few Layer Graphene Assisted by Metal Nanoparticles at Low Accelerating Voltages. (In preparation).
18. Gülseren, O.; Yildirim, T.; Ciraci, S. Tunable Adsorption on Carbon Nanotubes Phys. Rev. Lett. 2001, 87, 116802
19. Jia, X.; Hofmann, M.; Meunier, V.; Sumpter, B. G.; Campos-Delgado, J.; Romo-Herrera, J. M.; Kong, J.; Terrones, M.; Dresselhaus, M. S. Controlled Formation of Sharp Zigzag and Armchair Edges in Graphitic Nanoribbons Science 2009, 323, 1701-1705
20. Fujita, M.; Wakabayashi, K.; Nakada, K.; Kusakabe, K. Peculiar Localized State at Zigzag Graphite Edge J. Phys. Soc. Jpn. 1996, 65, 1920-1923
21. Cresti, A.; Nemec, N.; Biel, B.; Niebler, G.; Triozon, F.; Cuniberti, G.; Roche, S. Charge Transport in Disordered Graphene-Based Low Dimensional Materials Nano Res. 2008, 1, 361-394
22. Zhang, J.; Xiao, J.; Meng, X.; Monroe, C.; Huang, Y.; Zuo, J.-M. Free Folding of Suspended Graphene Sheets by Random Mechanical Stimulation Phys. Rev. Lett. 2010, 104, 166805
23. Jia, X.; Campos-Delgado, J.; Gracia-Espino, E. E.; Hofmann, M.; Muramatsu, H.; Kim, Y. A.; Hayahsi, T.; Endo, M.; Kong, J.; Terrones, M.; Dresselhaus, M. S. Loop Formation in Graphitic Nanoribbon Edges Using Furnace Heating or Joule Heating J. Vac. Sci. Technol. 2009, 27, 1996-2002
24. Nistor, L. C.; Van Tendeloo, G.; Dinca, G. Crystallographic aspects related to the high pressure-high temperature phase transformation of boron nitride Philos. Mag. 2005, 85, 1145-1158
25. Soler, J.; Artacho, E.; Gale, J.; Garcia, A.; Junquera, J.; Ordejón, P.; Sanchez-Portal, D. The SIESTA Method for Ab Initio Order-N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779
26. Ordejon, P.; Artacho, E. Soler Self-Consistent Order-N Density-Functional Calculations for Very Large Systems Phys. Rev. B 1996, 53, 10441-10444
27. Ceperley, D. M.; Alder, B. J. Ground State of the Electron Gas by a Stochastic Method Phys. Rev. Lett. 1980, 45, 566-569
28. We also explicitly considered the effects of vdW interactions in the relaxation of the atomic positions by using the so-called vdW-DF2 functional approach. These calculations were performed to ensure the accuracy of the computed geometries within the LDA approach. With respect to the electronic calculations, strictly speaking, the non-local vdW correlation is not defined for spin-polarized systems. The vdW-DF approach can be used to obtain accurate geometric and binding energies, but to obtain the spin polarized electronic structure, the PBE functional was used (see Klimes, A Phys. Rev. B 2011, 83, 195131
29. Tournus, F.; Latil, S.; Heggie, M. I.; Charlier, J.-C. Phys. Rev. B 2005, 72, 075431
30. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993