Clusters of Discrete Breathers in Carbon and Hydrocarbon Nanostructures

Abstract:

Clusters of discrete breathers in graphene and graphane are studied by means of molecular dynamics simulations. For both structures, two-breather and three-breather clusters are considered. Energy exchange between discrete breathers in clusters is strongly dependent on the initial conditions such as initial amplitude and phase. Even small changes in these initial parameters can lead to the considerable changes in the behavior or breather clusters.

• Periodical: Materials Science Forum (Volume 845)
• Pages: 255-258
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.845.255
• Online since: March 2016
• Authors: Julia Baimova, Ivan P. Lobzenko, Sergey V. Dmitriev
• Keywords: Clusters, Discrete Breathers, Graphane, Graphene, Molecular Dynamics

References

[1] K. S. Novoselov, A. K. Geim, S. V. Morozov, et al., Electric field effect in atomically thin carbon films, Science 306 (2004) 666-669.

DOI: 10.1126/science.1102896

[2] D. C. Elias, R. R. Nair, T. M. G. Mohiuddin, et al., Control of graphene's properties by reversible hydrogenation: evidence for graphane, Science 323 (2009) 610-613.

[3] K. Doi, I. Onishi, and S. Kawano, Dissociative adsorption of H2 molecules on steric graphene surface: Ab initio MD study based on DFT, Comput. Theor. Chem. 994 (2012) 54-64.

DOI: 10.1016/j.comptc.2012.06.013

[4] I.A. Ovid'ko, Mechanical properties of graphene, Reviews on Advanced Materials Science 34 (2013) 1-11.

[5] L. Zhang, F. Zhang, X. Yang, et al., Porous 3D graphene-based bulk materials with exceptional high surface area and excellent conductivity for supercapacitors Sci. Rep. 3 (2013) 1408.

DOI: 10.1038/srep01408

[6] Y. Shao, M. F. El-Kady, L. J. Wang, Q. Zhang, Y. Li, H. Wang, M. F. Mousavi and R. B. Kaner, Graphene-based materials for flexible supercapacitors, Chem. Soc. Rev. 44 (2015) 3639-3665.

DOI: 10.1039/c4cs00316k

[7] I.A. Ovid'ko, How to fabricate new carbon nanostructures through grain boundary engineering in graphene, Reviews on Advanced Materials Science 32 (2012) 1-6.

[8] G. E. Froudakis, Hydrogen storage in nanotubes & nanostructures, Materials Today 14 (2011) 324-328.

DOI: 10.1016/s1369-7021(11)70162-6

[9] S. Flach and C. R. Willis, Discrete breathers, Phys. Rep. 295 (1998) 181–264.

[10] G. M. Chechin, S. V. Dmitriev, I. P. Lobzenko and D. S. Ryabov, Properties of discrete breathers in graphane from ab initio simulations, Phys. Rev. B 90 (2014) 045432.

DOI: 10.1103/physrevb.90.045432

[11] J. A. Baimova, S. V. Dmitriev and K. Zhou, Discrete breather clusters in strained graphene, Europhys. Lett. 100 (2012) 36005.

DOI: 10.1209/0295-5075/100/36005

[12] S.V. Dmitriev, Gap discrete breathers in 2D and 3D crystals, Letters on Materials, 1 (2011) 78.

[13] J.A. Baimova, E.A. Korznikova, I.P. Lobzenko, S.V. Dmitriev, Discrete breathers in carbon and hydrocarbon nanostructures, Reviews on Advanced Materials Science, 42 (2015) 68-82.

DOI: 10.4028/www.scientific.net/msf.845.255

[14] A. V. Savin and Y. S. Kivshar, Surface solitons at the edges of graphene nanoribbons, Europhys. Lett. 89 (2010) 46001.

DOI: 10.1209/0295-5075/89/46001

[15] E.A. Korznikova, A.V. Savin, Yu.A. Baimova, et al., Discrete breather on the edge of the graphene sheet with the armchair orientation, JETP Letters, 96 (2012) 222-6.

DOI: 10.1134/s0021364012160059

[16] B. Liu, J. A. Baimova, S. V. Dmitriev, X. Wang, H. Zhu and K. Zhou, Discrete breathers in hydrogenated graphene, J. Phys. D: Appl. Phys. 46 (2013) 305302.

DOI: 10.1088/0022-3727/46/30/305302

[17] Y. Yamayose, Y. Kinoshita, Y. Doi, A. Nakatani and T. Kitamura, Excitation of intrinsic localized modes in a graphene sheet, Europhys. Lett. 80 (2007) 40008.

DOI: 10.1209/0295-5075/80/40008

[18] T. Shimada, D. Shirasaki, T. Kitamura, Stone-Wales transformations triggered by intrinsic localized modes in carbon nanotubes, Phys. Rev. B 81 (2010) 035401.

DOI: 10.1103/physrevb.81.035401

[19] T. Shimada, et al., Influence of nonlinear atomic interaction on excitation of intrinsic localized modes in carbon nanotubes, Physica D 239 (2010) 407-413.

DOI: 10.1016/j.physd.2010.01.001

[20] J. A. Baimova, B. Liu, K. Zhou, Folding and crumpling of graphene under biaxial compression, Letters on Materials. 4 (2014) 96-99.

DOI: 10.22226/2410-3535-2014-2-96-99

[21] B. Liu, J.A. Baimova, C.D. Reddy, A. Wing-Keung Law, S.V. Dmitriev, H. Wu, and K. Zhou, Interfacial thermal conductance of a silicene/graphene bilayer heterostructure and the effect of hydrogenation, ACS Appl. Mater. Interfaces 6 (2014) 18180−8.

DOI: 10.1021/am505173s

[22] A.V. Orlov, I.A. Ovid'ko, Mechanical properties of graphene nanoribbons: a selective review of computer simulations, Rev. Adv. Mater. Sci. 40 (2015) 249-256.