Mechanical property of carbon nanotubes with intramolecular junctions: Molecular dynamics simulations

Zhao Qin, Qing Hua Qin, Xi Qiao Feng

Research output: Contribution to journalArticlepeer-review

102 Scopus citations


Intramolecular junctions (IMJs) of carbon nanotubes hold a promise of potential applications in nano-electromechanical systems. However, their structure-property relation is still unclear. Using the revised second-generation Tersoff-Brenner potential, molecular dynamics simulations were performed to study the mechanical properties of single-walled to four-walled carbon nanotubes with IMJs under uniaxial tension. The dependence of deformation and failure behaviors of IMJs on the geometric parameters was examined. It was found that the rupture strength of a junction is close to that of its thinner carbon nanotube segment, and the rupture strain and Young's modulus show a significant dependence on its geometry. The simulations also revealed that the damage and rupture of multi-walled carbon nanotube junctions take place first in the innermost layer and then propagate consecutively to the outer layers. This study is helpful for optimal design and safety evaluation of IMJ-based nanoelectronics.

Original languageEnglish (US)
Pages (from-to)6661-6666
Number of pages6
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number44
StatePublished - Oct 27 2008
Externally publishedYes


  • Carbon nanotube
  • Intramolecular junction
  • Mechanical property
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • General Physics and Astronomy


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