First-principles study of mechanical properties of one-dimensional carbon nanotube intramolecular junctions

Yusuke Kinoshita, Motoyuki Murashima, Masaki Kawachi, Nobutada Ohno

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


The mechanical properties of single-walled carbon nanotubes with one-dimensional intramolecular junctions (CNT-IMJs) are investigated, using first-principles density functional theory calculations. The effects of pentagon-heptagon (5-7) defects (a pair of five- and seven-membered rings) at a junction on the Young's modulus, tensile strength, and breaking strain of CNT-IMJs are discussed from the viewpoint of charge density and interatomic distance. Our calculations indicate that the deformation concentration on a seven-membered ring causes the strength and elongation of CNT-IMJs to decrease. It is found that the tensile strength and breaking strain of CNT-IMJs depend on the position of 5-7 defects, while these properties of CNT-IMJs are not significantly affected by the number of 5-7 defects. The applicability of the AIREBO classical interatomic potential in the simulation of the tensile deformation in CNT-IMJs is also discussed.

Original languageEnglish
Pages (from-to)1-7
Number of pages7
JournalComputational Materials Science
Publication statusPublished - 2013
Externally publishedYes


  • Carbon nanotube
  • First-principles
  • Intramolecular junction
  • Mechanical properties
  • Pentagon-heptagon defect

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


Dive into the research topics of 'First-principles study of mechanical properties of one-dimensional carbon nanotube intramolecular junctions'. Together they form a unique fingerprint.

Cite this