Robert A. Evarestov (St. Petersburg State University)
Zone folding (ZF) approach is based on the 2D supercell model and is usually applied for the layered crystals. ZF approach allows the estimation of electron and phonon properties of the single-walled nanotubes (SWNTs) from the calculations of the nanolayer used for SWCNT rolling up. In such a way the properties of SWNTs with large diameters can be estimated without the direct time-consuming SWNT calculation.
ZF approach efficiency is demonstrated by the estimation of the phonon contributions to the temperature dependence of the thermodynamic properties of carbon-and ZrS2-based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained show that ZF approach allows an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy.