金刚石探针划切石墨烯的分子动力学模拟

石墨烯被认为是当前最有发展前景的二维纳米材料，拥有优越的物化特性和广泛的应用前景，但石墨烯没有带隙，极大限制了其在电子领域的应用，精密切割能为石墨烯打开一定的带隙。本文采用分子动力学模拟方法对石墨烯进行划切，分析金刚石探针沿不同方向划切石墨烯的微观形貌，研究有无基底、不同切割方向等参数对石墨烯划切边缘能量及划切力等的影响规律。模拟结果表明:金刚石划切石墨烯具有各向异性特征，切割边缘粗糙，没有明显armchair型边缘或zigzag型边缘特征。 

Molecular dynamics simulation of cutting graphene with diamond probe

Graphene is considered to be the most promising two-dimensional nanomaterial with excellent physical chemical characteristics and wide application. However, the zero bonding gap limits the application in electronic fields. The precision cutting can open a proper bonding gap for graphene. The research presents a molecular dynamics simulation of cutting graphene. The micro-morphology of graphene by diamond probe cutting in different directions was analyzed. The effects of substrate or not and different cutting directions on edge energy and cutting force of graphene were studied. The simulation results show that there is anisotropy in the scratch edge of graphene. The cutting edge is rough without the features of armchair and zigzag.