by Koltai, J, Zólyomi, V and Kürti, J
Abstract:
We present first principles calculations on the phonon dispersion of a large number of small diameter chiral single walled carbon nanotubes. The use of density functional theory for unit cells containing hundreds of atoms was only possible because the helical symmetry was taken into account explicitly in our frequency calculations.The results can be useful for interpretation of experiments, especially on CoMoCat tubes, but also on HiPCo tubes and the inner walls of double walled carbon nanotubes. The phonon dispersions of several larger diameter tubes have also been calculated for comparison. A clear phonon softening with decreasing diameter has been observed for the D and D*-bands. (c) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Reference:
Phonon dispersion of small diameter semiconducting chiral carbon nanotubes - a theoretical study (Koltai, J, Zólyomi, V and Kürti, J), In physica status solidi b, volume 245, 2008.
Bibtex Entry:
@ARTICLE{pssb2008_2,
author = {Koltai, J and Zólyomi, V and Kürti, J},
title = {Phonon dispersion of small diameter semiconducting chiral carbon
nanotubes - a theoretical study},
journal = {physica status solidi b},
year = {2008},
volume = {245},
pages = {2137-2140},
number = {10},
abstract = { We present first principles calculations on the phonon dispersion
of a large number of small diameter chiral single walled carbon nanotubes.
The use of density functional theory for unit cells containing hundreds
of atoms was only possible because the helical symmetry was taken
into account explicitly in our frequency calculations.The results
can be useful for interpretation of experiments, especially on CoMoCat
tubes, but also on HiPCo tubes and the inner walls of double walled
carbon nanotubes. The phonon dispersions of several larger diameter
tubes have also been calculated for comparison. A clear phonon softening
with decreasing diameter has been observed for the D and D*-bands.
(c) 2008 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim.},
doi = {10.1002/pssb.200879646},
issn = {0370-1972},
keywords = {DFT ; Phonon ; Chiral ; SWCNT},
mount = {Oct},
url = {http://www3.interscience.wiley.com/journal/121392645/abstract}
}