首页> 外文OA文献 >Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts
【2h】

Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts

机译:曲面石墨烯纳米带:碳纳米带的结构和动力学

摘要

Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspectratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up intospiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspectratio. In this work we investigated the energetics and dynamical aspects ofCNBs formed from rolling up CNRs. We have carried out molecular dynamicssimulations using reactive empirical bond-order potentials. Our results showthat similarly to CNSs, CNBs formation is dominated by two major energycontribution, the increase in the elastic energy due to the bending of theinitial planar configuration (decreasing structural stability) and theenergetic gain due to van der Waals interactions of the overlapping surface ofthe rolled layers (increasing structural stability). Beyond a critical diametervalue these scrolled structures can be even more stable (in terms of energy)than their equivalent planar configurations. In contrast to CNSs that requireenergy assisted processes (sonication, chemical reactions, etc.) to be formed,CNBs can be spontaneously formed from low temperature driven processes. LongCNBs (length of $\sim$ 30.0 nm) tend to exhibit self-folded racket-likeconformations with formation dynamics very similar to the one observed for longcarbon nanotubes. Shorter CNBs will be more likely to form perfect scrolledstructures. Possible synthetic routes to fabricate CNBs from graphene membranesare also addressed.
机译:碳纳米带(CNR)是纵横比较大的石墨烯(平面)结构。碳纳米带(CNB)是卷成螺旋状结构的小石墨烯纳米带,即碳纳米带。例如,长径比大的碳纳米卷(CNS)。在这项工作中,我们研究了由汇总CNR形成的CNB的能量学和动力学方面。我们已经使用反应性的经验键序势进行了分子动力学模拟。我们的结果表明,与CNS相似,CNB的形成主要受两个主要能量贡献的影响,即初始平面构形的弯曲导致弹性能的增加(结构稳定性降低)以及轧制件重叠表面的范德华相互作用引起的能量增益。层(增加结构稳定性)。除了临界直径值之外,这些滚动结构(在能量方面)甚至比其等效的平面配置更稳定。与需要形成能量辅助过程(超声处理,化学反应等)的CNS相比,CNB可以由低温驱动过程自发形成。 LongCNB(长度为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所观察到的非常相似。较短的CNB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的可能合成途径。

著录项

  • 作者单位
  • 年度 2010
  • 总页数
  • 原文格式 PDF
  • 正文语种 {"code":"en","name":"English","id":9}
  • 中图分类

相似文献

  • 外文文献
  • 中文文献
  • 专利

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号