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Vibrational modes and low-temperature thermal properties of graphene and carbon nanotubes: Minimal force-constant model

: Zimmermann, J.; Pavone, P.; Cuniberti, G.

Postprint urn:nbn:de:0011-n-820513 (1.5 MByte PDF)
MD5 Fingerprint: 2a906a55119ea2083f4a592795672966
Created on: 10.4.2009

Physical Review. B 78 (2008), No.4, Art. 045410, 13 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
ISSN: 2469-9969
Journal Article, Electronic Publication
Fraunhofer IWM ()
carbon nanotubes; vibrational mode

We present a phenomenological force-constant model developed for the description of lattice dynamics of sp(2) hybridized carbon networks. Within this model approach, we introduce a set of parameters to calculate the phonon dispersion of graphene by fitting the ab initio dispersion. Vibrational modes of carbon nanotubes are obtained by folding the two-dimensional (2D) dispersion of graphene and applying special corrections for the low-frequency modes. Particular attention is paid to the exact dispersion law of the acoustic modes, which determine the low-frequency thermal properties and reveal quantum size effects in carbon nanotubes. On the basis of the resulting phonon spectra, we calculate the specific heat and the thermal conductance for several achiral nanotubes of different diameters. Through the temperature dependence of the specific heat, we demonstrate that phonon spectra of carbon nanotubes show one-dimensional behavior and that the phonon sub-bands are quantized at low temperatures. Consequently, we prove the quantization of the phonon thermal conductance by means of an analysis based on the Landauer theory of heat transport.