Individualities and average behavior in the physical properties of small diameter single-walled carbon nanotubes

J. Kürti, V. Zólyomi, M. Kertesz, G. Sun, R. H. Baughman, H. Kuzmany

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

Various properties (geometry, band structure and the totally symmetric vibrational modes) of small diameter single-walled carbon nanotubes (SWCNTs) were investigated by first principles density functional theory (DFT) calculations. We studied 40 different SWCNTs, including 14 chiral ones down to diameters of 0.3 nm. The behavior of small diameter tubes is significantly different from that of the usual, larger diameter nanotubes. The diameter is larger than what is expected from simple folding. The bond lengths and bond angles are not uniform. The strong σ-π rehybridization effect modifies the band structure with respect to the tight binding approximation. The frequency of the radial breathing mode (RBM) shows a softening with decreasing diameter as compared to the usual 1/d dependence and this softening depends strongly on chirality. RBM frequencies are further modified by the coupling with high frequency totally symmetric modes in a non-negligible way for small diameter tubes. These deviations cannot be described by a smooth monotonic function of the diameter.

Original languageEnglish
Pages (from-to)971-978
Number of pages8
JournalCarbon
Volume42
Issue number5-6
DOIs
Publication statusPublished - 2004

Fingerprint

Single-walled carbon nanotubes (SWCN)
Band structure
Physical properties
Chirality
Bond length
Nanotubes
Density functional theory
Geometry

Keywords

  • Band structure
  • DFT
  • Geometry
  • Nanotube
  • RBM

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Individualities and average behavior in the physical properties of small diameter single-walled carbon nanotubes. / Kürti, J.; Zólyomi, V.; Kertesz, M.; Sun, G.; Baughman, R. H.; Kuzmany, H.

In: Carbon, Vol. 42, No. 5-6, 2004, p. 971-978.

Research output: Contribution to journalArticle

Kürti, J. ; Zólyomi, V. ; Kertesz, M. ; Sun, G. ; Baughman, R. H. ; Kuzmany, H. / Individualities and average behavior in the physical properties of small diameter single-walled carbon nanotubes. In: Carbon. 2004 ; Vol. 42, No. 5-6. pp. 971-978.
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