A large-scale molecular dynamics study of the divacancy defect in graphene

Journal of Physical Chemistry C

Volumn 118, Issue 15, 2014, Pages 8200-8216

  Leyssale, Jean Marc ^a   Vignoles, Gérard L ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ELECTRONIC STRUCTURE; GRAPHENE; MOLECULAR DYNAMICS; POINT DEFECTS; REPAIR; ROTATION;

CLASSICAL MOLECULAR DYNAMICS; DYNAMICAL BEHAVIORS; ELECTRONIC STRUCTURE CALCULATIONS; FORMATION ENERGIES; INTERATOMIC POTENTIAL; LARGE-SCALE MOLECULAR DYNAMICS; STONE-WALES DEFECTS; STONE-WALES TRANSFORMATION;

DEFECTS;

EID: 84898999778     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp501028n     Document Type: Article

References (84)

1. Thrower, P. A.; Mayer, R. M. Point Defects and Self-Diffusion in Graphite Phys. Status Solidi A 1978, 47, 11-37
2. Telling, R. H.; Heggie, M. I. Radiation defects in graphite Philos. Mag. 2007, 87, 4797-4846
3. Savage, G. Carbon-carbon composites; Chapman & Hall: London, UK, 1993.
4. Hahn, J. R.; Kang, H. Vacancy and interstitial defects at graphite surfaces: Scanning tunneling microscopic study of the structure, electronic property, and yield for ion-induced defect creation Phys. Rev. B 1999, 60, 6007-6017
5. Kaxiras, E.; Pandey, K. C. Energetics of Defects and Diffusion Mechanisms in Graphite Phys. Rev. Lett. 1988, 61, 2693
6. El-Barbary, A. A.; Telling, R. H.; Ewels, C. P.; Heggie, M. I.; Briddon, P. R. Structure and energetics of the vacancy in graphite Phys. Rev. B 2003, 68, 144107
7. Krasheninnikov, A. V.; Lehtinen, P. O.; Foster, A. S.; Nieminen, R. M. Bending the rules: Contrasting vacancy energetics and migration in graphite and carbon nanotubes Chem. Phys. Lett. 2006, 418, 132-136
8. Zhang, H.; Zhao, M.; Yang, X.; Xia, H.; Liu, X.; Xia, Y. Diffusion and coalescence of vacancies and interstitials in graphite: A first-principles study Diamond Relat. Mater. 2010, 19, 1240-1244
9. Latham, C. D.; Heggie, M. I.; Alatalo, M.; Öberg, S.; Briddon, P. R. The contribution made by lattice vacancies to the Wigner effect in radiation-damaged graphite J. Phys.: Condens. Matter 2013, 25, 135403
10. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 36, 666-669
11. Hashimoto, A.; Suenaga, K.; Gloter, A.; Urita, K.; Iijima, S. Direct evidence for atomic defects in graphene layers Nature 2004, 430, 870-873
12. Meyer, J. C.; Kisielowski, C.; Erni, R.; Rossell, M. D.; Crommie, M. F.; Zettl, A. Direct Imaging of Lattice Atoms and Topological Defects in Graphene Membranes Nano Lett. 2008, 8, 3582-3586
13. Kotakoski, J.; Krasheninnikov, A. V.; Kaiser, U.; Meyer, J. C. From Point Defects in Graphene to Two-Dimensional Amorphous Carbon Phys. Rev. Lett. 2011, 106, 105505
14. Kotakoski, J.; Meyer, J. C.; Kurasch, S.; Santos-Cottin, D.; Kaiser, U.; Krasheninnikov, A. V. Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation Phys. Rev. B 2011, 83, 245420
15. Banhart, F.; Kotakoski, J.; Krasheninnikov, A. V. Structural Defects in Graphene ACS Nano 2011, 5, 26-41
16. Robertson, A. W.; Allen, C. S.; Wu, Y. A.; He, K.; Olivier, J.; Neethling, J.; Kirkland, A. I.; Warner, J. H. Spatial control of defect creation in graphene at the nanoscale Nat. Commun. 2012, 3, 1144
17. Girit, C. O.; Meyer, J. C.; Erni, R.; Rossell, M. D.; Kisielowski, C.; Yang, L.; Park, C.-H.; Crommie, M. F.; Cohen, M. L.; Louie, S. G.; Zettl, A. Graphene at the Edge: Stability and Dynamics Science 2009, 323, 1705-1708
18. Lee, G.-D.; Wang, C. Z.; Yoon, E.; Hwang, N.-M.; Kim, D.-Y.; Ho, K. M. Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers Phys. Rev. Lett. 2005, 95, 205501
19. Cretu, O.; Krasheninnikov, A. V.; Rodríguez-Manzo, J. A.; Sun, L.; Nieminen, R. M.; Banhart, F. Migration and Localization of Metal Atoms on Strained Graphene Phys. Rev. Lett. 2010, 105, 196102
20. Kim, Y.; Ihm, J.; Yoon, E.; Lee, G.-D. Dynamics and stability of divacancy defects in graphene Phys. Rev. B 2011, 84, 075445
21. Gómez-Navarro, C.; Meyer, J. C.; Sundaram, R. S.; Chuvilin, A.; Kurasch, S.; Burghard, M.; Kern, K.; Kaiser, U. Atomic Structure of Reduced Graphene Oxide Nano Lett. 2010, 10, 1144-1148
22. Tersoff, J. Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon Phys. Rev. Lett. 1988, 61, 2879-2882
23. Brenner, D. W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Phys. Rev. B 1990, 42, 9458-9471
24. Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons J. Phys.: Condens. Matter 2002, 14, 783-802
25. Stuart, S. J.; Tutein, A. B.; Harrison, J. A. A reactive potential for hydrocarbons with intermolecular interactions J. Chem. Phys. 2000, 112, 6472-6486
26. Marks, N. A. Generalizing the environment-dependent interaction potential for carbon Phys. Rev. B 2001, 63, 035401
27. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A., III ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
28. Los, J. H.; Fasolino, A. Intrinsic long-range bond-order potential for carbon: Performance in Monte Carlo simulations of graphitization Phys. Rev. B 2003, 68, 024107
29. Los, J. H.; Ghiringhelli, L. M.; Meijer, E. J.; Fasolino, A. Improved long-range reactive bond-order potential for carbon. I. Construction Phys. Rev. B 2005, 72, 214102
30. Perriot, R.; Gu, X.; Lin, Y.; Zhakhovsky, V. V.; Oleynik, I. I. Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials Phys. Rev. B 2013, 88, 064101
31. Marks, N. A.; Cooper, N. C.; McKenzie, D. R.; McCulloch, D. G.; Bath, P.; Russo, S. P. A comparison of density functional, tight-binding and empirical methods for the simulation of amorphous carbon Phys. Rev. B 2002, 65, 075411
32. Los, J. H.; Pineau, N.; Chevrot, G.; Vignoles, G. L.; Leyssale, J.-M. Formation of multiwall fullerenes from nanodiamonds studied by atomistic simulations Phys. Rev. B 2009, 80, 155420
33. Fasolino, A.; Los, J. H.; Katsnelson, M. I. Intrinsic ripples in graphene Nat. Mater. 2007, 6, 658-861
34. Karssemeijer, L.; Fasolino, A. Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII Surf. Sci. 2011, 605, 1611-1615
35. Katsnelson, M. I.; Fasolino, A. Graphene as a Prototype Crystalline Membrane Acc. Chem. Res. 2013, 46, 97-105
36. Liu, Y.; Yakobson, B. I. Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology Nano Lett. 2010, 10, 2178-2183
37. Lehtinen, O.; Kotakoski, J.; Krasheninnikov, A. V.; Tolvanen, A.; Nordlund, K.; Keinonen, J. Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation Phys. Rev. B 2010, 81, 153401
38. 2-bonded carbon structures J. Appl. Phys. 2011, 110, 093524
39. Liu, T.-H.; Gajewski, G.; Pao, C. W.; Chang, C. C. Structure, energy and structural transformations of graphene grain boundaries from atomistic simulations Carbon 2011, 49, 2306-2317
40. Kurasch, S.; Kotakoski, J.; Lehtinen, O.; Skákalová, V.; Smet, J.; Krill, C. E., III; Krasheninnikov, A. V.; Kaiser, U. Atom-by-Atom Observation of Grain Boundary Migration in Graphene Nano Lett. 2012, 12, 3168-3173
41. Leyssale, J.-M.; Vignoles, G. L.; Villesuzanne, A. Rippled nanocarbons from periodic arrangements of reordered bivacancies in graphene or nanotubes J. Chem. Phys. 2012, 136, 124705
42. Lehtinen, O.; Kurasch, S.; Krasheninnikov, A. V.; Kaiser, U. Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation Nat. Commun. 2013, 4, 2098
43. Krasheninnikov, A. V.; Nordlund, K.; Sirviö, M.; Salonen, E.; Keinonen, J. Formation of ion-irradiation-inducd atomic-scale defects on walls of carbon nanotubes Phys. Rev. B 2001, 63, 245405
44. Krasheninnikov, A. V.; Nordlund, K.; Keinonen, J. Production of defects in supported carbon nanotubes under ion irradiation Phys. Rev. B 2002, 65, 165423
45. Kotakoski, J.; Krasheninnikov, A. V.; Nordlund, K. Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations Phys. Rev. B 2006, 74, 245420
46. Grantab, R.; Shenoy, V. B.; Ruoff, R. S. Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene Science 2010, 330, 946-948
47. Chen, S.; Ertekin, E.; Chrzan, D. C. Plasticity in carbon nanotubes: Cooperative conservative dislocation motions Phys. Rev. B 2010, 81, 155417
48. Wei, Y.; Wu, J.; Yin, H.; Shi, X.; Yang, R.; Dresselhaus, M. The nature of strength enhancement and weakening by pentagon-heptagon defects in graphene Nat. Mater. 2012, 11, 759-763
49. Pozrikidis, C. Effect of the Stone-Wales defect on the structure and mechanical properties of single-wall carbon nanotubes in axial stretch and twist Arch. Appl. Mech. 2009, 79, 113-123
50. Chang, X.; Zhou, J.; Fa, W.; Dong, J. Vibrational properties and Raman spectra of single-wall carbon nanotubes with divacancy J. Appl. Phys. 2010, 107, 103503
51. Bagri, A.; Kim, S.-P.; Ruoff, R. S.; Shenoy, V. B. Thermal Transport across Twin Grain Boundaries in Polycristalline Graphene from Nonequilibrium Molecular Dynamics Simulations Nano Lett. 2011, 11, 3917-3921
52. Haskins, J.; Kinaci, A.; Sevik, C.; Sevincli, H.; Cuniberti, G.; Cagin, T. Control of Thermal and Electronic Transport in Defect-Engineered Graphene Nanoribbons ACS Nano 2011, 5, 3779-3787
53. Kotakoski, J.; Meyer, J. C. Mechanical properties of polycrystalline graphene based on a realistic atomistic model Phys. Rev. B 2012, 85, 195447
54. Lherbier, A.; Roche, S.; Restrepo, O. A.; Niquet, Y.-M.; Delcorte, A.; Charlier, J.-C. Highly defective graphene: A key prototype of two-dimensional Anderson insulators Nano Res. 2013, 6, 326-334
55. Xu, L.; Wei, N.; Zheng, Y. Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture Nanotechnology 2013, 24, 505703
56. Han, J.; Ryu, S.; Sohn, D.; Im, S. Mechanical strength characteristics of asymmetric tilt grain boundaries in graphene Carbon 2014, 68, 250-257
57. Gale, J. D.; Rohl, A. L. The General Utility Lattice Program Mol. Simul. 2003, 29, 291-341
58. Plimpton, S. Fast parallel algotithms for short-range molecular dynamics J. Comput. Phys. 1995, 117, 1-19
59. Zakharchenko, K. V.; Fasolino, A.; Los, J. H.; Katsnelson, M. I. Melting of graphene: from two to one dimension J. Phys.: Condens. Matter 2011, 23, 202202
60. Savvatimskiy, A. I. Measurements of the melting point of graphite and the properties of liquid carbon (a review for 1963-2003) Carbon 2003, 43, 1115-1142
61. Colonna, E.; Los, J. H.; Fasolino, A.; Meijer, E. J. Properties of graphite at melting from multilayer thermodynamic integration Phys. Rev. B 2009, 80, 134103
62. Singh, S. K.; Neek-Amal, M.; Peeters, F. M. Melting of graphene clusters Phys. Rev. B 2013, 87, 134103
63. Stone, A. J.; Wales, D. J. Theoretical studies of icosahedral C60 and some related species Chem. Phys. Lett. 1986, 128, 501-503
64. Lusk, M. T.; Wu, D. T.; Carr, L. D. Graphene nanoengineering and the inverse Stone-Thrower-Wales defect Phys. Rev. B 2010, 81, 155444
65. Mehlig, B.; Heermann, D. W.; Forrest, B. M. Hybrid Monte Carlo method for condensed-matter systems Phys. Rev. B 1992, 45, 679-685
66. Andersen, H. C. Molecular dynamics simulations at constant pressure and/or temperature J. Chem. Phys. 1980, 72, 2384
67. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, UK, 1987.
68. Humphrey, W.; Dalke, A.; Schulten, K. VMD-Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38
69. Jacobson, P.; Stöger, B.; Garhofer, A.; Parkinson, G. S.; Schmid, M.; Caudillo, R.; Mitterdorfer, F.; Redinger, J.; Diebold, U. Disorder and Defect Healing in Graphene on Ni(111) J. Phys. Chem. Lett. 2012, 3, 136-139
70. Wang, L.; Zhang, X.; Chan, H. L. W.; Yan, F.; Ding, F. Formation and Healing of Vacancies in Graphene Chemical Vapor Deposition (CVD) Growth J. Am. Chem. Soc. 2013, 135, 4476-4482
71. Li, L.; Reich, S.; Robertson, S. Defect energies of graphite: Density-functional calculations Phys. Rev. B 2005, 72, 184109
72. Jensen, P.; Gale, J.; Blase, X. Catalysis of nanotube plasticity under tensile strain Phys. Rev. B 2002, 66, 193403
73. Ma, J.; Alfè, D.; Michaelides, A.; Wang, E. Stone-Wales defects in graphene and other planar sp2-bonded materials Phys. Rev. B 2009, 80, 033407
74. Zobelli, A.; Ivanovskaya, V.; Wagner, P.; Suarez-Martinez, I.; Yaya, A.; Ewels, C. P. A comparative study of density functional and density functional tight binding calculations of defects in graphene Phys. Status Solidi B 2012, 249, 276-282
75. Dumitrica, T.; Yakobson, B. I. Strain-rate and temperature dependent plastic yield in carbon nanotubes from ab initio calculations Appl. Phys. Lett. 2004, 84, 2775-2777
76. Crespi, V. H.; Benedict, L. X.; Cohen, M. L.; Louie, S. G. Prediction of a pure-carbon planar covalent metal Phys. Rev. B 1996, 53, R13303
77. Appelhans, D. J.; Lin, Z.; Lusk, M. T. Two-dimensional carbon semiconductor: Density functional theory calculations Phys. Rev. B 2010, 82, 073410
78. Appelhans, D. J.; Carr, L. D.; Lusk, M. T. Embedded ribbons of graphene allotropes: an extended defect perspective New J. Phys. 2010, 12, 125006
79. Terrones, H.; Terrones, M.; Hernández, E.; Grobert, N.; Charlier, J.-C.; Ajayan, P. M. New Metallic Allotropes of Planar and Tubular Carbon Phys. Rev. Lett. 2000, 84, 1716-1719
80. Bettinger, H. F.; Yakobson, B. I.; Scuseria, G. E. Scratching the Surface of Buckminsterfullerene: The Barriers for Stone-Wales Transformation through Symmetric and Asymmetric Transition States J. Am. Chem. Soc. 2003, 125, 5572-5580
81. Nachtrieb, N. H.; Handler, G. S. A relaxed vacancy model for diffusion in crystalline metals Acta Metall. 1954, 2, 797-802
82. Björkman, T.; Kurasch, S.; Lehtinen, O.; Kotakoski, J.; Yazyev, O.; Srivastava, A.; Skakalova, V.; Smel, J. H.; Kaiser, U.; Krasheninnikov, A. V. Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems Nature Sci. Rep. 2013, 3, 3482
83. Leyssale, J.-M.; Da Costa, J.-P.; Germain, C.; Weisbecker, P.; Vignoles, G. L. Structural features of pyrocarbon atomistic models constructed from transmission electron microscopy images Carbon 2012, 50, 4388-4400
84. Martin, N.; Pailler, R.; Leyssale, J.-M. Carbon-ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulations Mol. Simul. 2014, 40, 160-168