Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach

Research output

6 Citations (Scopus)

Abstract

A zone-folding approach is applied to estimate the thermodynamic properties of V2O5-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 V2O5 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.

Original languageEnglish
Pages (from-to)1442-1450
Number of pages9
JournalJournal of Computational Chemistry
Volume37
Issue number16
DOIs
Publication statusPublished - 2016

Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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