Confined hetero double helix structure induced by graphene nanoribbon

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  • Dan Xia, Hebei University of Technology
  • ,
  • Shuai Liu, Hebei University of Technology
  • ,
  • Jie Song, Hebei University of Technology
  • ,
  • Qiang Li, Shandong University
  • ,
  • Qingzhong Xue, State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing
  • ,
  • Chunyong Liang, Hebei University of Technology
  • ,
  • Mingdong Dong

Molecules with helical structure have fascinating optical and electronic properties due to their inherently chiral non-planar structure. To template flexible polyethylene (PE) chain into helical structure rather than randomly insertion into carbon nanotube (CNT), graphene nanoribbon (GNR) has been induced to the CNT/PE system achieving confined hetero-double-helical nanostructures (HDHNSs) implemented by molecular dynamics (MD) simulations. The strong interaction between the CNT and GNR activate and guide the helical encapsulation of the PE chain by the van der Waals (vdWs) and π-π stacking interaction among the CNT, GNR and PE chain. Meanwhile, the GNR size (length, width), PE chain length and CNT size (length, diameter) significantly influences the self-assembly process. The chirality has a little effect on the final structure. In addition, multiple GNRs and PE chains confined inside CNTs and the spiral wrapping of the PE chain and the GNR onto the CNT are also researched. This study provides novel strategies for designing and fabricating confined HDHNSs inside CNT and eventually on their applications in extensive fields involving medicine, chemistry, biology, and even power source.

Original languageEnglish
Article number034001
Journal2D materials
Number of pages11
Publication statusPublished - Apr 2019

    Research areas

  • carbon nanotube, confined hetero double helix structure, graphene nanoribbon, polyethylene, self-assembly

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