Abstract

In this study, we have analyzed twist angles between layers at which the bilayer graphene (BLG) layer structure is periodic. In addition, the dependence of interlayer binding energies on the BLG layer’s twist angles was calculated using the atom-atom potential method. It was established that at small twist angles (below 4°) the interlayer binding energy changes monotonically, free of local energy minima and stable structural states. At large twist angles, the local energy minima positions weakly correlate with angles at which periodic Moiré superlattices arise.

中文翻译：

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模拟扭曲双层石墨烯的结构和层间相互作用

摘要

在这项研究中，我们分析了双层石墨烯 (BLG) 层结构呈周期性的层之间的扭曲角。此外，使用原子-原子势法计算了层间结合能对 BLG 层扭转角的依赖性。已经确定，在小扭转角（低于 4°）下，层间结合能单调变化，没有局部能量最小值和稳定的结构状态。在大扭转角下，局部能量最小值位置与周期性莫尔超晶格出现的角度相关性较弱。