• 文献标题:   Self-organised formation of nanotubes from graphene ribbons. A molecular dynamics study
  • 文献类型:   Article
  • 作  者:   FULEP D, ZSOLDOS I, LASZLO I
  • 作者关键词:   molecular dynamics simulation, graphene nanoribbon, carbon nanotube
  • 出版物名称:   MATERIALS RESEARCH EXPRESS
  • ISSN:   2053-1591
  • 通讯作者地址:   Szechenyi Istvan Univ
  • 被引频次:   1
  • DOI:   10.1088/2053-1591/3/10/105044
  • 出版年:   2016

▎ 摘  要

The conditions for self-organised formations of carbon nanotubes from two parallel graphene ribbons were studied in a density functional adjusted tight binding molecular dynamics simulation. We have found that the seemingly trivial process is significantly limited by the thermal motion of the carbon atoms. There are further difficulties as well, primarily the unfavourable position of the atoms at the edges of the zigzag graphene ribbons. In repeated molecular dynamics runs we analysed the conditions of perfect coalescences, the influence of the substrate and the impact of the zigzag graphene ribbon positions. We have obtained that contrary to the abovementioned unfavourable conditions perfect nanotube production can be obtained using substrates. As the positioning of the substrate can be made with piezoelectric devices, this can significantly help the experimental realisation of the nanotube formation as well.