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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.
The Tersoff-Brenner potential and AIREBO potential were used to simulate the relaxation behavior of three kinds of monolayer graphene nanoribbons with different thermodynamic temperatures (0.01-4000 K) The energy curve and the surface morphology of the graphene nanoribbons relaxation function are analyzed and compared, and the dynamic equilibrium process of graphene nanoribbons in the relaxation process is studied. The simulation results show that the monolayer graphene nanoribbons are not perfect The planar structure, the edge and the interior of the graphene nanoribbons exhibit a certain degree of undulations and wrinkles, which agrees with the existing experimental results. The surface roughness of the graphene nanoribbon decreases with the decrease of the aspect ratio, The kinetic energy of the graphene nanoribbons have a great influence on the relaxation deformation, that is, the higher the system temperature, the larger the relaxation deformation of the graphene nanoribbons. The high aspect ratio nanoribbons may even curl under certain temperature conditions Finally, molecular dynamics simulation of graphene with Tersoff-Brenner potential and AIREBO potential is carried out.