Mechanism of metal catalyzed healing of large structural defects in graphene

Journal of Physical Chemistry C

Volumn 118, Issue 1, 2014, Pages 720-724

  Meng, Lijuan ^a   Jiang, Jian ^a   Wang, Jinlan ^a   Ding, Feng ^b  

^a SOUTHEAST UNIVERSITY   (China)

^b HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON FEEDSTOCK; CLASSICAL MOLECULAR DYNAMICS; DEFECT SITES; HEALING PROCESS; METAL-CATALYZED; NI ATOMS; NICKEL CATALYST; STRUCTURAL DEFECT;

ATOMS; DEFECTS; MOLECULAR DYNAMICS;

GRAPHENE;

EID: 84892578327     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp409471a     Document Type: Article

References (39)

1. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
2. Bolotin, K. I.; Sikes, K. J.; Hone, J.; Stormer, H. L.; Kim, P. Temperature-Dependent Transport in Suspended Graphene Phys. Rev. Lett. 2008, 101, 096802
3. 2 Nat. Nano 2008, 3, 206-209
4. Lin, Y.-M.; Dimitrakopoulos, C.; Jenkins, K. A.; Farmer, D. B.; Chiu, H.-Y.; Grill, A.; Avouris, P. 100-GHz Transistors from Wafer-Scale Epitaxial Graphene Science 2010, 327, 662
5. Kim, K.; Park, H. J.; Woo, B.-C.; Kim, K. J.; Kim, G. T.; Yun, W. S. Electric Property Evolution of Structurally Defected Multilayer Graphene Nano Lett. 2008, 8, 3092-3096
6. Kaiser, A. B.; Gómez-Navarro, C.; Sundaram, R. S.; Burghard, M.; Kern, K. Electrical Conduction Mechanism in Chemically Derived Graphene Monolayers Nano Lett. 2009, 9, 1787-1792
7. López, V.; Sundaram, R. S.; Gómez-Navarro, C.; Olea, D.; Burghard, M.; Gómez-Herrero, J.; Zamora, F.; Kern, K. Chemical Vapor Deposition Repair of Graphene Oxide: A Route to Highly-Conductive Graphene Monolayers Adv. Mater. 2009, 21, 4683-4686
8. Kholmanov, I. N.; Edgeworth, J.; Cavaliere, E.; Gavioli, L.; Magnuson, C.; Ruoff, R. S. Healing of Structural Defects in the Topmost Layer of Graphite by Chemical Vapor Deposition Adv. Mater. 2011, 23, 1675-1678
9. Cheng, M.; Yang, R.; Zhang, L.; Shi, Z.; Yang, W.; Wang, D.; Xie, G.; Shi, D.; Zhang, G. Restoration of Graphene from Graphene Oxide by Defect Repair Carbon 2012, 50, 2581-2587
10. Chen, J.; Shi, T.; Cai, T.; Xu, T.; Sun, L.; Wu, X.; Yu, D. Self Healing of Defected Graphene Appl. Phys. Lett. 2013, 102, 103107
11. Zan, R.; Ramasse, Q. M.; Bangert, U.; Novoselov, K. S. Graphene Reknits Its Holes Nano Lett. 2012, 12, 3936-3940
12. Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-Principles Study of Metal Adatom Adsorption on Graphene Phys. Rev. B 2008, 77, 235430
13. 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
14. Rodríguez-Manzo, J. A.; Cretu, O.; Banhart, F. Trapping of Metal Atoms in Vacancies of Carbon Nanotubes and Graphene ACS Nano 2010, 4, 3422-3428
15. 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
16. Gan, Y.; Sun, L.; Banhart, F. One- and Two-Dimensional Diffusion of Metal Atoms in Graphene Small 2008, 4, 587-591
17. Jin, C.; Lan, H.; Suenaga, K.; Peng, L.; Iijima, S. Metal Atom Catalyzed Enlargement of Fullerenes Phys. Rev. Lett. 2008, 101, 176102
18. Lee, Y. H.; Kim, S. G.; Tománek, D. Catalytic Growth of Single-Wall Carbon Nanotubes: An Ab Initio Study Phys. Rev. Lett. 1997, 78, 2393-2396
19. Charlier, J. C.; Amara, H.; Lambin, P. Catalytically Assisted Tip Growth Mechanism for Single-Wall Carbon Nanotubes ACS Nano 2007, 1, 202-207
20. Page, A. J.; Ohta, Y.; Okamoto, Y.; Irle, S.; Morokuma, K. Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation J. Phys. Chem. C 2009, 113, 20198-20207
21. Yuan, Q.; Xu, Z.; Yakobson, B. I.; Ding, F. Efficient Defect Healing in Catalytic Carbon Nanotube Growth Phys. Rev. Lett. 2012, 108, 245505
22. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
23. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A. Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel J. Phys. Chem. C 2010, 114, 4939-4949
24. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition J. Phys. Chem. C 2010, 114, 5675-5685
25. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A. Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111) J. Phys. Chem. C 2010, 114, 20028-20041
26. Meng, L.; Sun, Q.; Wang, J.; Ding, F. Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface J. Phys. Chem. C 2012, 116, 6097-6102
27. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. A Computer Simulation Method for The Calculation of Equilibrium Constants for The Formation of Physical Clusters of Molecules: Application to Small Water Clusters J. Chem. Phys. 1982, 76, 637-649
28. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to An External Bath J. Chem. Phys. 1984, 81, 3684-3690
29. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Open-Shell Transition Metals Phys. Rev. B 1993, 48, 13115-13118
30. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
31. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
33. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
34. Assowe, O.; Politano, O.; Vignal, V.; Arnoux, P.; Diawara, B.; Verners, O.; van Duin, A. C. T. Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field J. Phys. Chem. A 2012, 116, 11796-11805
35. Nielson, K. D.; van Duin, A. C. T; Oxgaard, J.; Deng, W. Q.; Goddard, W. A., III Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes J. Phys. Chem. A 2005, 109, 493-499
36. Tsetseris, L.; Pantelides, S. T. Adatom Complexes and Self-Healing Mechanisms on Graphene and Single-Wall Carbon Nanotubes Carbon 2009, 47, 901-908
37. Page, A. J.; Yamane, H.; Ohta, Y.; Irle, S.; Morokuma, K. QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles J. Am. Chem. Soc. 2010, 132, 15699-15707
38. Stone, A. J.; Wales, D. J. Theoretical Studies of Icosahedral C60 and Some Related Species Chem. Phys. Lett. 1986, 128, 501-503
39. Phillips, L. F.; Sugden, T. M. Determination of Dissociation Constants and Heats of Formation of Moleculars by Flame Photometry Trans. Faraday Soc. 1961, 57, 914-920