Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification

We upload the LAMMPS input files used to produce the findings in Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification. These files are stored in each "in" folders. These data can be reproduced by redoing the simulation in LAMMPS. We indicate the direction and load in the names of the folders. 0d means sliding process along the x-axis and 90d means sliding along the y-axis. The load is shown by "_xl", for example, 200l means a simulation with a load of 200 nN. The folders begin with sw means simulations with a SW defect in the middle. The folders begin with p means simulations on pristine graphene. If someone do the simulations, among the output files, files end with "_sliding" contain data about the whole tip. Files with other endings contain data about atoms in different parts, including the single-layer graphene, the tip, the top layer of the substrate and the bottom layer of the substrate. Gr means graphene while tip means tip atoms. We plot the lateral force of the spring according to the data in all the "_sliding" files. There are several peaks that draws our attention and we analyze the force of tip and graphene atoms at these moments by using the data in "_tipsliding" and "_grsliding" files. The pinning effect is found by comparing the force of tip atoms in defective and pristine simulations. The wrinkle modification effect is found when we compare the position of graphene atoms at the abnormal peak. The output data is too large to be all uploaded. As we mainly analyze the simulation results along x-axis with a normal load of 100 nN, the results of this simulation, defective and pristine, are uploaded.我们上传了用于支撑《斯通-韦尔斯（Stone-Wales）缺陷对石墨烯摩擦行为的影响：钉扎效应与褶皱调控》研究结论的LAMMPS输入文件。所有文件均存放于各名为"in"的文件夹中，可通过在LAMMPS中重新运行模拟复现该数据集。我们通过文件夹命名标注了滑动方向与载荷参数：其中"0d"代表沿x轴滑动，"90d"代表沿y轴滑动；载荷信息以"_xl"后缀体现，例如"200l"表示载荷为200纳牛（nN）的模拟任务。以"sw"开头的文件夹对应中间含有斯通-韦尔斯缺陷的石墨烯模拟体系；以"p"开头的文件夹则对应本征石墨烯（pristine graphene）的模拟体系。若开展模拟复现，输出文件中以"_sliding"结尾的文件包含整个探针（tip）的相关数据；其余后缀的文件则包含不同区域的原子数据，涵盖单层石墨烯、探针、基底顶层与基底底层。其中"Gr"代表石墨烯，"tip"代表探针原子。我们基于所有"_sliding"文件中的数据绘制弹簧侧向力曲线，其中出现了数个值得关注的峰值；随后借助"_tipsliding"与"_grsliding"文件的数据，对这些峰值时刻的探针原子与石墨烯原子受力情况展开分析。通过对比含缺陷体系与本征体系中探针原子的受力数据，我们发现了钉扎效应；通过分析异常峰值时刻石墨烯原子的位置变化，我们观测到了褶皱调控效应。由于输出数据体量过大，无法全部上传。考虑到本研究主要分析沿x轴滑动、法向载荷为100纳牛的模拟结果，因此我们仅上传了该工况下含缺陷体系与本征体系的模拟数据。