title: Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.
abstract: A zone-folding approach is applied to estimate the thermodynamic properties of V2 O5 -based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2 O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Quantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab, St. Petersburg, 199034, Russia.
authors.forename: Vitaly V
authors.initials: VV
authors.lastname: Porsev
authors.affiliation: Quantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab, St. Petersburg, 199034, Russia.
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Bandura
authors.affiliation: Quantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab, St. Petersburg, 199034, Russia.
authors.forename: Robert A
authors.initials: RA
authors.lastname: Evarestov
keywords: V2O5 nanotubes; strain energy; thermodynamic properties of nanotubes; zone-folding