Spectral Modifications of Graphene Using Molecular Dynamics Simulations


We investigated graphene structures grafted with fullerenes. The size of the graphene sheets ranges from 6400 to 640,000 atoms. The fullerenes (C60 and C240) are placed on top of the graphene sheets, using different impact velocities we could distinguish three types of impact. Furthermore, we investigated the changes of the vibrational properties. The modified graphene planes show additional features in the vibronic density of states.

Share and Cite:

Liesegang, D. and Oligschleger, C. (2014) Spectral Modifications of Graphene Using Molecular Dynamics Simulations. Journal of Modern Physics, 5, 149-156. doi: 10.4236/jmp.2014.54025.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] K. S. Novoselov, et al., Science, Vol. 306, 2004, pp. 666-669. http://dx.doi.org/10.1126/science.1102896
[2] D. C. Elias, et al., Science, Vol. 323, 2009, pp. 610-613.
[3] J.-C. Charlier, P. C. Eklund, J. Zhu and A. C. Ferrari, “Electron an Phonon Properties of Graphene: Their Relationshop with Carbon Nanotubes,” In: A. Jorio, G. Dresselhaus and M. S. Dresselhaus, Eds., Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties and Applications, Springer-Verlag, Berlin, 2008.
[4] K. S. Novoselov, et al., Nature, Vol. 438, 2005, pp. 197-200. http://dx.doi.org/10.1038/nature04233
[5] S. V. Mozorov, et al., Physical Review Letters, Vol. 100, 2008, Article ID: 016602.
[6] J. H. Chen, C. Jang, S. Xiao, M. Ishigami and M. S. Fuhrer, Nature Nanotechnology, Vol. 3, 2008, pp. 206-209. http://dx.doi.org/10.1038/nnano.2008.58
[7] A. Akturk and N. Goldsman, Journal of Applied Physics, Vol. 103, 2008, Article ID: 053702.
[8] S. M. Lindsay, “Introduction to Nanoscience,” Oxford University Press, New York, 2010.
[9] Y. Zhang, et al., Nature, Vol. 459, 2009, pp. 820-823.
[10] R. R. Nair, et al., Science, Vol. 320, 2008, p. 1308.
[11] A. A. Balandin, et al., Nano Letters, Vol. 8, 2008, pp. 902-907. http://dx.doi.org/10.1021/nl0731872
[12] D. Yu, K. Park, M. Durstock and L. Dai, Journal of Physical Chemistry Letters, Vol. 2, 2011, pp. 1113-1118.
[13] Y. Zhang, L. Ren, S. Wang, A. Marathe, J. Chaudhuri and G. Li, Journal of Material Chemistry, Vol. 21, 2011, pp. 5386-5391. http://dx.doi.org/10.1039/c1jm10257e
[14] P. Hansen and I. R. McDonald, “Theory of Simple Liquids,” Academic, New York, 1976.
[15] G. Cicotti, D. Frenkel and I. R. McDonald, “Simulations of Liquids and Solids,” North Holland, Amsterdam, 1987.
[16] M. P. Allen and D. J. Tildesley, “Computer Simulation of Liquids,” Clarendon, Oxford, 1987.
[17] B. J. Garrison, Chemical Society Reviews, Vol. 21, 1992, pp. 155-162. http://dx.doi.org/10.1039/cs9922100155
[18] L. Ding, C. Gung, Y. Zhao, X. He and H. Wen, Science in China Series B: Chemistry, Vol. 51, 2008, pp. 651-660.
[19] A. Schüring, J. Gulín-González, S. Fritzsche, J. Karger and S. Vasenkov, Diffusion Fundamentals, Vol. 6, 2007, pp. 33.1-33.2.
[20] A. Ito and H. Nakamura, Communication in Computational Physics, Vol. 4, 2008, pp. 592-610.
[21] P. Valentini and T. Dumitrica, Journal of Nano Research, Vol. 1, 2008, pp. 31-39. http://www.scientific.net/jnanor
[22] A. Brinkmann, et al., Physica B, Vol. 406, 2011, pp. 2931-2947. http://dx.doi.org/10.1016/j.physb.2011.02.074
[23] R. L. Davidchack and B. B. Laird, Molecular Physics, Vol. 97, 1999, pp. 833-839.
[24] R. L. Davidchack and B. B. Laird, Physical Review Letters, Vol. 85, 2000, pp. 4751-4754.
[25] M. Amini and B. B. Laird, Physical Review Letters, Vol. 97, 21, 2006, Article ID: 216102.
[26] D. W. Brenner, Physical Review B, Vol. 42, 1990, pp. 9458-9471. http://dx.doi.org/10.1103/PhysRevB.42.9458
[27] D. Beeman and R. Alben, Advances in Physics, Vol. 26, 1977, pp. 339-361.
[28] C. Oligschleger and J. C. Schon, Journal of Physics: Condensed Matter, Vol. 9, 1997, pp. 1049-1066.
[29] C. Oligschleger, et al., Journal of Physics: Condensed Matter, Vol. 21, 2009, Article ID: 405402.

Copyright © 2021 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.