Abstract We perform large-scale molecular dynamics simulations to investigate wrinkling phenomena in uncompressed and pre-compressed graphene sheets with protrusions introduced by a hexagonal array of nanoparticles with varying spacing. The analysis includes the additional role of the nanoparticle size in conjunction with the cohesive energy between graphene and the particles in the formation of prominent adhesive profiles, or protrusions, in the sheets. The results throw new light on the underlying nucleation and propagation mechanisms of graphene wrinkles that emanate from equidistant, patterned protrusions. We find in the simulations that wrinkle morphology and the onset of wrinkling patterning are governed by a limited number of predominant factors that also determine the prominence of the protrusion profiles. The discussion provides a rationale to the development of wrinkle patterns with predictable geometry. We ascertain that the wrinkle topographies detected in our sheets are in good agreement with self-supported graphene experiments. The observed wrinkling mechanisms and the resulting patterning in our graphene simulations can pave the way to designing new tailor-made metamaterials based on suspended 2D materials.

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具有图案化纳米突起的石墨烯片的皱纹发展：分子动力学研究

摘要 我们进行了大规模分子动力学模拟，以研究未压缩和预压缩石墨烯片中的起皱现象，其中突起由具有不同间距的六边形纳米颗粒阵列引入。该分析包括纳米颗粒尺寸与石墨烯和颗粒之间的内聚能在薄片中形成突出的粘合轮廓或突起的附加作用。这些结果为从等距图案突起发出的石墨烯皱纹的潜在成核和传播机制提供了新的线索。我们在模拟中发现，皱纹形态和皱纹图案的开始受有限数量的主要因素控制，这些主要因素也决定了突出轮廓的突出程度。该讨论为开发具有可预测几何形状的皱纹图案提供了基本原理。我们确定在我们的工作表中检测到的皱纹形貌与自支持石墨烯实验非常一致。在我们的石墨烯模拟中观察到的起皱机制和由此产生的图案可以为设计基于悬浮二维材料的新型特制超材料铺平道路。