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Phonon dispersion of small diameter semiconducting chiral carbon nanotubes – a theoretical study
Author(s) -
Koltai János,
Zólyomi Viktor,
Kürti Jenő
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200879646
Subject(s) - phonon , carbon nanotube , dispersion (optics) , materials science , softening , condensed matter physics , density functional theory , carbon fibers , nanotechnology , computational chemistry , chemistry , optics , composite material , physics , composite number
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. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)