弯曲石墨烯纳米带：碳纳米带的结构和动力学
Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts
摘要：
碳纳米带（CNR）是具有大纵横比的石墨烯（平面）结构。碳纳米带（CNB）是一种卷曲成螺旋状结构的石墨烯纳米带。例如，碳纳米卷（CNSs）具有大的纵横比。在这项工作中，我们研究了能量和动力学方面的CNBs形成的CNRs卷起。我们已经进行了分子动力学模拟使用反应经验键级势。我们的研究结果表明，类似于CNSs，CNBs的形成主要由两个主要的能量贡献，由于弯曲的初始平面配置（降低结构稳定性）的弹性能量的增加和能量增益由于范德华相互作用的重叠表面的轧制层（增加结构稳定性）。超过临界直径值，这些涡旋结构甚至可以比它们的等效平面配置更稳定（在能量方面）。与需要能量辅助过程（超声处理、化学反应等）的CNS相反，为了形成CNB，CNB可以由低温驱动过程自发形成。长的CNB（长度为$\sim$ 30.0 nm）倾向于表现出自折叠的球拍状构象，其形成动力学与长碳纳米管观察到的非常相似。较短的CNB将更有可能形成完美的滚动结构。还讨论了从石墨烯膜制备CNB的可能的合成路线。
英文摘要：
Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In this work we investigated the energetics and dynamical aspects of CNBs formed from rolling up CNRs. We have carried out molecular dynamics simulations using reactive empirical bond-order potentials. Our results show that similarly to CNSs, CNBs formation is dominated by two major energy contribution, the increase in the elastic energy due to the bending of the initial planar configuration (decreasing structural stability) and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers (increasing structural stability). Beyond a critical diameter value these scrolled structures can be even more stable (in terms of energy) than their equivalent planar configurations. In contrast to CNSs that require energy assisted processes (sonication, chemical reactions, etc.) to be formed, CNBs can be spontaneously formed from low temperature driven processes. Long CNBs (length of $\sim$ 30.0 nm) tend to exhibit self-folded racket-like conformations with formation dynamics very similar to the one observed for long carbon nanotubes. Shorter CNBs will be more likely to form perfect scrolled structures. Possible synthetic routes to fabricate CNBs from graphene membranes are also addressed.
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