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At different thermodynamic temperatures (between 0.01 and 4000 K), the relaxation properties of three kinds of graphene nanoribbons with different aspect ratios are simulated by molecular dynamics method based on Tersoff-Brenner and AIREBO potential functions separately. Then we compare the energy curves and surface morphologies of nanoribbon relaxation with two kinds of potential functions, and study the dynamic equilibrium process of the graphene nanoribbons during their relaxation simulation. The simulation results show that the single layer graphene nanoribbon is not of a perfect planar structure and that a certain degree of fluctuations and folds occur at the edges and inside of nanoribbons, which are consistent with the existing experimental results; the surface fluctuation level of graphene nanoribbons decreases with the reduction of the aspect ratio, and the system kinetic energy has a dramatic influence on the relaxation deformation of the graphene nanoribbons at different temperatures, which indicates that the higher the system temperature, the greater the deformation is. Curl phenomenon could appear even on the surface of the nanoribbon with a high aspect ratio at a certain temperature. Finally, the simulations of graphen molecular dynamics by using the Tersoff-Brenner and AIREBO potential are deeply analyzed.
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Keywords:
- graphene nanoribbon /
- Tersoff-Brenner potential and AIREBO potential /
- relaxation properties /
- molecular dynamics simulation
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Firsov A A 2004 Science 306 666
[2] Geim A K, Novoselov K S 2007 Nature Mater. 6 183
[3] van der Brink J 2007 Nature Nanotechnol. 2 199
[4] Han T W, He P F, Luo Y, Zhang X Y 2011 Adv. Mech. 41 279 (in Chinese) [韩同伟, 贺鹏飞, 骆英, 张小燕 2011 力学进展 41 279]
[5] Castro Neto A H, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[6] Mermin N D 1968 Phys. Rev. 176 250
[7] Mermin N D, Wagner H 1966 Phys. Rev. Lett. 17 1133
[8] Han T W, He P F 2010 Acta Phys. Sin. 39 3406 (in Chinese) [韩同伟, 贺鹏飞 2010 39 3406]
[9] Nelson D R, Peliti L 1987 J. de Phys. 48 1085
[10] Le Doussal P, Radzihovsky L 1992 Phys. Rev. Lett. 69 1209
[11] Meyer J C, Geime A K, Katsnelsond M I, Novoselov K S, Booth T J, Roth S 2007 Nature 446 60
[12] Ishigami M, Chen J H, Cullen W G, Fuhrer M S, Williams E D 2007 Nano Lett. 7 1643
[13] Han T W, He P F, Wang J, Zheng B L, Wu A H 2009 Sci. China G 39 1312 (in Chinese) [韩同伟, 贺鹏飞, 王健, 郑百林, 吴艾辉 2009 中国科学G辑 39 1312]
[14] Tian J H, Han X, Liu G R, Long S Y, Qin J Q 2007 Acta Phys. Sin. 56 643 (in Chinese) [田建辉, 韩旭, 刘桂荣, 龙述尧, 秦金旗 2007 56 643]
[15] Yakobson B I, Brabec C J, Bernhole J 1996 Phys. Rev. Lett. 76 2511
[16] Ni X G, Yin J W 2006 Acta Phys. Sin. 55 6522 (in Chinese) [倪向贵, 殷建伟 2006 55 6522]
[17] Brenner D W 1990 Phys. Rev. B 42 9458
[18] Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condens. Mat. 14 783
[19] Fasolino A, Los J H, Katsnelson M I 2007 Nature Mater. 6 858
[20] Li A H 2010 J. Hunan Univ. Sci. Eng. 4 38 (in Chinese) [李爱华 2010 湖南科技学院学报 4 38]
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Firsov A A 2004 Science 306 666
[2] Geim A K, Novoselov K S 2007 Nature Mater. 6 183
[3] van der Brink J 2007 Nature Nanotechnol. 2 199
[4] Han T W, He P F, Luo Y, Zhang X Y 2011 Adv. Mech. 41 279 (in Chinese) [韩同伟, 贺鹏飞, 骆英, 张小燕 2011 力学进展 41 279]
[5] Castro Neto A H, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[6] Mermin N D 1968 Phys. Rev. 176 250
[7] Mermin N D, Wagner H 1966 Phys. Rev. Lett. 17 1133
[8] Han T W, He P F 2010 Acta Phys. Sin. 39 3406 (in Chinese) [韩同伟, 贺鹏飞 2010 39 3406]
[9] Nelson D R, Peliti L 1987 J. de Phys. 48 1085
[10] Le Doussal P, Radzihovsky L 1992 Phys. Rev. Lett. 69 1209
[11] Meyer J C, Geime A K, Katsnelsond M I, Novoselov K S, Booth T J, Roth S 2007 Nature 446 60
[12] Ishigami M, Chen J H, Cullen W G, Fuhrer M S, Williams E D 2007 Nano Lett. 7 1643
[13] Han T W, He P F, Wang J, Zheng B L, Wu A H 2009 Sci. China G 39 1312 (in Chinese) [韩同伟, 贺鹏飞, 王健, 郑百林, 吴艾辉 2009 中国科学G辑 39 1312]
[14] Tian J H, Han X, Liu G R, Long S Y, Qin J Q 2007 Acta Phys. Sin. 56 643 (in Chinese) [田建辉, 韩旭, 刘桂荣, 龙述尧, 秦金旗 2007 56 643]
[15] Yakobson B I, Brabec C J, Bernhole J 1996 Phys. Rev. Lett. 76 2511
[16] Ni X G, Yin J W 2006 Acta Phys. Sin. 55 6522 (in Chinese) [倪向贵, 殷建伟 2006 55 6522]
[17] Brenner D W 1990 Phys. Rev. B 42 9458
[18] Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condens. Mat. 14 783
[19] Fasolino A, Los J H, Katsnelson M I 2007 Nature Mater. 6 858
[20] Li A H 2010 J. Hunan Univ. Sci. Eng. 4 38 (in Chinese) [李爱华 2010 湖南科技学院学报 4 38]
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