[PDF]    http://dx.doi.org/10.3952/physics.v56i3.3365

Open access article / Atviros prieigos straipsnis

Lith. J. Phys. 56, 164–172 (2016)

Robert A. Evarestov, Andrei V. Bandura, and Vitaly V. Porsev
Quantum Chemistry Department, Saint-Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, Russia
E-mail: r.evarestov@spbu.ru

Received 3 October 2015; revised 19 January 2016; accepted 21 June 2016

A zone-folding approach is applied for the estimation of phonon contributions to the thermodynamic properties of carbon nanotubes and nanotubes based on transition metal oxides (TiO2, V2O5) and sulfides (TiS2, ZrS2) with different morphology and various chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of nanotubes in the harmonic approximation. All calculations have been made using the PBE0 hybrid exchange–correlation functional. It is found that the zone-folding approach allows a sufficiently accurate estimation of phonon contributions to internal energy and heat capacity and shows worse but acceptable results for Helmholtz free energy and entropy.
Keywords: carbon nanotubes, metal oxide nanotubes, metal disulfide nanotubes, thermodynamic properties of nanotubes, zone folding
PACS: 61.43.Bn, 61.46.Np, 65.80.+n


Robert A. Evarestov, Andrei V. Bandura, Vitaly V. Porsev
Sankt Peterburgo valstybinis universitetas, Rusija

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