无旋转的石墨烯扭曲纳米带的扭曲或解扭曲
Twisting or untwisting graphene twisted nanoribbons without rotation
摘要：
关于扭曲或解开丝带的常识是，它需要应用外部旋转来发生。然而，在纳米尺度上，在纳米粒子上应用精确的旋转量并不是一项微不足道的任务。这里，提出了在没有旋转的情况下向扭曲的石墨烯纳米颗粒（TGNR）添加扭曲或从扭曲的石墨烯纳米颗粒（TGNR）去除扭曲的替代方法的概念。该方法包括将TGNR悬挂在两个单独的基板上，并且通过仅改变它们的距离，TGNR的扭曲总量被示出为改变。还示出了微调TGNR的扭曲量的可能性。通过全原子分子动力学模拟和TGNR拓扑参数扭曲和扭动的数值计算，证明了这一概念。证明了上述过程满足所谓的空间曲线的连接数定理。除了实验上可行之外，这个概念揭示了一种新的扭曲到扭曲的过渡现象，这种现象是无张力的，并且不需要控制纳米取向物的端到端距离也不需要控制其临界扭曲密度。
英文摘要：
The common sense regarding twisting or untwisting a ribbon is that it requires the application of an external rotation to happen. However, at nanoscale, the application of precise amounts of rotation on a nanoribbon is not a trivial task. Here, the concept of an alternative method to add twist to or remove twist from a twisted graphene nanoribbon (TGNR) without rotation is presented. The method consists of suspending a TGNR on two separate substrates and by changing only their distance, the total amount of twist of the TGNR is shown to change. The possibility to fine-tuning the amount of twist of a TGNR is also shown. The concept is demonstrated through fully atomistic molecular dynamics simulations and numerical calculations of the topological parameters twist and writhe of a TGNR. It is shown that the above process satisfies the so-called linking number theorem of space curves. Besides being experimentally feasible, this concept reveals a new kind of twist to writhe transition phenomenon that is tension-free and does not require controlling neither the nanoribbon end-to-end distance nor its critical twist density.
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