Theoretical Simulation of Atomic-Scale Peeling of Single-Walled Carbon Nanotube from Graphite Surface

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  • Sasaki Naruo
    Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, Japan
  • Toyoda Arihiro
    Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, Japan
  • Saitoh Hirooki
    Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, Japan
  • Itamura Noriaki
    Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, Japan
  • Ohyama Masaya
    Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, Japan
  • Miura Kouji
    Department of Physics, Aichi University of Education, Japan

Abstract

Molecular mechanics simulation of atomic-scale peeling of carbon nanotube (CNT) from the graphite substrate surface is performed. We have first obtained the theoretical 'peeling force curve' of the CNT, where the CNT physically adsorbed on the graphite substrate surface is gradually retracted or peeled. In the simulation the single-walled carbon nanotube (SW-CNT) of the (3, 3) armchair type with a length of 40.3 Å comprised of 198 carbon atoms is used. It is clarified that the peeling force curve shows a characteristic behavior mainly dominated by the van der Waals interaction acting between the CNT and the substrate surface. The typical change of the CNT shape during the peeling process, shows a transition from the 'line contact' to the 'point contact', which reflects the covalent bonding interaction. The peeling force curve gives us information of an elementary process of peeling of the CNT. [DOI: 10.1380/ejssnt.2006.133]

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