【摘要】 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.更多还原

【Abstract】 The relaxation of single-layer graphene sheets with vacancies was investigated through molecular dynamics using AIROBE bond-order interatomic potential.We had analyzed and compared the surface morphology of graphene according to the simulation results.The dynamic evolution of graphene sheets during the relaxation was also analyzed.Result shows that graphene sheets are not perfectly flat after relaxation.Microscopic wavy corrugations would appear at the edges of graphene sheets.When the vacancies become larger,the fluctuation of graphene films occurs at not only the edge areas,but also the inner of the surface.We concluded that the size of vacancies would have different effects on the surface fluctuation level of graphenen sheets.更多还原