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采用Tersoff势函数与LJ势函数,结合速度形式的Verlet算法,建立了有不同手性、不同硅碳比和不同空位缺陷率的两层和三层硅功能化石墨烯的分子动力学数值模型,测算了石墨烯的层间距为0.335 nm。模拟了硅碳比和空位缺陷率分别为1.435%和0%的三层锯齿型硅功能化石墨烯模型的弛豫性能,并利用VMD可视化软件再现了模型的弛豫过程。通过设置两类跟踪原子,归纳和总结了原子在法向振动幅度随着原子坐标的变化规律。
Based on the Tersoff potential function and LJ potential function, combined with the Verlet algorithm of velocity, molecular dynamics numerical models of two-layer and three-layer silicon functionalized graphene with different chirality, different Si / C ratio and different vacancy defect rate were established. The interlayer spacing of graphene was estimated to be 0.335 nm. The relaxation behavior of a three-layer zigzag silicon-functionalized graphene with a Si / carbon ratio of 1.435% and a vacancy defect ratio of 0% was simulated. The relaxation process of the model was simulated using VMD visualization software. By setting two types of tracking atoms, the variation law of the atomic vibration amplitude along the atomic coordinates is summarized and summarized.