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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Nanotube Motion on Layered Materials: A Registry Perspective
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Nanotube Motion on Layered Materials: A Registry Perspective

机译:层状材料上的纳米管运动:注册表的观点

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At dry and clean material junctions of rigid materials the corrugation of the sliding energy landscape is dominated by variations of Pauli repulsions. These occur when electron clouds centered around atoms in adjacent layers overlap as they slide across each other. In such cases there exists a direct relation between interfacial surface (in)commensurability and superlubricity, a frictionless and wearless tribological state. The Registry Index is a purely geometrical parameter that quantifies the degree of interlayer commensurability, thus providing a simple and intuitive method for the prediction of sliding energy landscapes at rigid material interfaces. In the present study, we extend the applicability of the Registry Index to nonparallel surfaces, using a model system of nanotube motion on flat hexagonal materials. Our method successfully reproduces sliding energy landscapes of carbon nanotubes on graphene calculated using a Lennard-Jones-type and the Kolmogorov Crespi interlayer potentials. Furthermore, it captures the sliding energy corrugation of a boron nitride nanotube on hexagonal boron nitride calculated using a recently developed interlayer potential for hexagonal boron nitride (h-BN). Finally, we use the Registry Index to predict the sliding energy landscapes of the heterogeneous junctions of a carbon nanotubes on h-BN and of boron nitride nanotubes on graphene that are shown to exhibit a significantly reduced corrugation. For such rigid interfaces this is expected to be manifested by superlubric motion.
机译:在干燥和清洁的硬质材料交界处,保利斥力的变化主导着滑动能态的起伏。当以相邻层中的原子为中心的电子云相互滑动时重叠时,就会发生这种情况。在这种情况下,界面的可比性和超润滑性,无摩擦和无磨损的摩擦状态之间存在直接关系。注册表索引是一个纯粹的几何参数,它量化了层间可比性的程度,从而为预测刚性材料界面处的滑动能态提供了一种简单直观的方法。在本研究中,我们使用扁平六角形材料上的纳米管运动模型系统,将Registry Index的适用性扩展到非平行表面。我们的方法成功地再现了使用Lennard-Jones型和Kolmogorov Crespi层间电势计算出的碳纳米管在石墨烯上的滑动能态。此外,它捕获了使用最近开发的六方氮化硼(h-BN)层间电势计算出的六方氮化硼上氮化硼纳米管的滑动能波纹。最后,我们使用Registry Index来预测h-BN上的碳纳米管和石墨烯上的氮化硼纳米管的异质结的滑动能态,这些异质结显示出明显减少的波纹。对于这样的刚性界面,这有望通过超润滑运动体现出来。

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