Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress

F. Bogár, J. W. Mintmire, F. Bartha, T. Mezo, C. Van Alsenoy

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

The behavior of some narrow single-wall carbon nanotubes under uniaxial stress was studied. The first principles local density-functional calculations were carried out using helical repeat units and periodic boundary conditions for a single infinite chain. The mechanical response of the tube, the geometrical deformations, and the axial elastic modulus are calculated. The mechanical deformations are reflected also in the electronic properties. The change of the band gaps of the chiral tubules under axial stress was investigated. The indirect gaps of ∼0.1 eV can be closed applying small (

Original languageEnglish
Article number085452
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number8
DOIs
Publication statusPublished - Aug 15 2005

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axial stress
Carbon Nanotubes
Electronic properties
Carbon nanotubes
carbon nanotubes
mechanical properties
Mechanical properties
electronics
Density functional theory
modulus of elasticity
Energy gap
Elastic moduli
Boundary conditions
boundary conditions
tubes

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress. / Bogár, F.; Mintmire, J. W.; Bartha, F.; Mezo, T.; Alsenoy, C. Van.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 8, 085452, 15.08.2005.

Research output: Contribution to journalArticle

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