• 文献标题:   Dynamical formation of graphene and graphane nanoscrolls
  • 文献类型:   Article
  • 作  者:   PEREIRA ML, RIBEIRO LA, GALVAO DS, DE SOUSA JM
  • 作者关键词:   reactive molecular dynamic, graphene nanoribbon, graphane nanoribbon, carbon nanoscroll, selfscrolling
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.cplett.2021.138919 EA AUG 2021
  • 出版年:   2021

▎ 摘  要

Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a carbon nanotube (CNT) have been studied by molecular dynamics simulations for three configurations: (1) graphene/graphene/CNT; (2) graphene/graphane/CNT, and (3) graphane/graphane/CNT. Graphane refers to a fully hydrogenated graphene nanoribbon. Nanoscroll formation is observed for configurations (1) and (2) for temperatures 300-1000 K, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).