不同温度条件下单层石墨烯纳米带弛豫性能的分子动力学研究

王卫东; 郝跃; 纪翔; 易成龙; 牛翔宇

doi:10.7498/aps.61.200207

摘要

分别采用Tersoff-Brenner势和AIREBO势,对三种长宽比的单层石墨烯纳米带在不同热力学温度 (0.01——4000 K)下的弛豫性能进行了分子动力学模拟.对基于两种势函数模拟的石墨烯纳米带弛豫的能量曲线和表面形貌进行了分析对比,研究了石墨烯纳米带在弛豫过程中的动态平衡过程. 模拟结果表明:单层石墨烯纳米带并非完美的平面结构,边缘处和内部都会呈现一定程度的起伏和皱褶, 这与已有的实验结果相符合;石墨烯纳米带的表面起伏程度随长宽比的减小而减小, 并且在不同温度条件下,系统动能对石墨烯纳米带的弛豫变形的影响很大,即系统温度越高, 石墨烯纳米带的弛豫变形幅度愈大;高长宽比纳米带在一定温度条件下甚至会出现卷曲现象. 最后,对采用Tersoff-Brenner势和AIREBO势进行石墨烯的分子动力学模拟进行了深入分析.

关键词:

Abstract

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.

Keywords:

graphene nanoribbon /
Tersoff-Brenner potential and AIREBO potential /
relaxation properties /
molecular dynamics simulation

作者及机构信息

1.
西安电子科技大学机电工程学院, 西安 710071;

2.
西安电子科技大学,宽带隙半导体技术国家重点学科实验室, 西安 710071

基金项目: 中国博士后科学基金(批准号: 20100471605);中央高校基本科研业务费(批准号: K50510040002)和国家自然科学基金青年基金(批准号: 51205302)资助的课题.

Authors and contacts

1.
School of Electrical and Mechanical Engineering, Xidian University, Xi'an 710071, China;

2.
State Key Laboratory of Wide Bandgap Semiconductor Technology Disciplines, Xidian University, Xi'an 710071, China

Funds: Project supported by the China Postdoctoral Science Foundation (Grant No. 20100471605), the Fundamental Research Fund for the Central Universities, China (Grant No. K50510040002), and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 51205302).

参考文献

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[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 物理学报 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 物理学报 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 物理学报 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]

施引文献

[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 物理学报 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 物理学报 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 物理学报 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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