结构对石墨烯纳米带振动频率的影响

Effect of Structure on Vibration Frequency of the Graphene Nanoribbon

摘要: 石墨烯是石墨的片层结构，是现阶段材料和凝聚态学科主要的研究对象之一，具有优良的性能和独特的结构，同时拥有较为广阔的发展前景。因此针对石墨烯物理特性的研究已成为当下极为重要的一部分。本研究主要采用分子动力学方法模拟了石墨烯纳米带受压形变后弯曲振动的动力学过程。探讨了石墨烯纳米带结构尺寸、温度、旋转角度和层旋转模式对其振动频率的影响。仿真结果表明，石墨烯纳米带的谐振频率随着其结构尺寸、温度、旋转角度和层旋转模式的变化，其谐振频率总是出现一定程度的波动，其中长度是影响石墨烯纳米带振动频率的最重要因素，而层数、温度、旋转角度和层旋转模式对振动频率有一定的影响，振动频率受石墨烯纳米带宽度的影响较小。

Abstract: Graphene is a lamellar structure of graphite and it is one of important research objects in the current materials and condensed matter disciplines. It has a wide range of development prospect due to its unique structure and excellent properties. Therefore, the research on the physical properties of graphene has become a particularly important part of the present. In this study, the molecular dynamics method was mainly used to simulate the dynamic process of bending vibration of graphene nanoribbons after compressive deformation. The effects of structure size, temperature, rotation angle and layer rotation mode on the vibration frequency of the graphene nanoribbon were studied. The simulation results demonstrate that the resonant frequency of graphene nanoribbons always fluctuates to a certain extent with the changes in its structure size, temperature, rotation angle and layer rotation mode, and the length is the most important factor affecting the vibration frequency of graphene nanoribbons. And the number of the layer, temperature, rotation angle and layer rotation mode have a certain influence on the vibration frequency, which is influenced slightly by the width of the nanoribbon.