论文部分内容阅读
采用AIREBO势对单层的理想石墨烯与含缺失原子石墨烯的弛豫性能进行了分子动力学模拟,对模拟的石墨烯的表面形貌进行了分析对比,研究了石墨烯在弛豫过程中的动态平衡演化过程.模拟结果表明,理想的自由状态下,单层理想石墨烯并非完美的平面结构,边缘处呈现一定程度的起伏和褶皱;在原子空缺较大的情况下,石墨烯薄膜的起伏不但发生在边缘地带,而且在表面内部也出现了褶皱式起伏;空缺的大小对单层石墨烯薄膜弛豫的起伏高度有不同影响.
The AIREBO potential is used to simulate the relaxation behavior of monolayer ideal graphene and missing atom-containing graphene. The surface morphology of simulated graphene is analyzed and compared. The effect of graphene on the relaxation process The simulation results show that the monolayer ideal graphene is not a perfect planar structure in the ideal free state, and there is a certain degree of undulations and folds at the edges. In the case of large atomic vacancies, the graphene films Fluctuations not only occur in the marginal zone, but also in the surface of the fold also appeared ups and downs; vacancy size of the monolayer graphene relaxation height fluctuations have different effects.