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

Результат исследований: Научные публикации в периодических изданияхстатья

6 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)1442-1450
Число страниц9
ЖурналJournal of Computational Chemistry
Том37
Номер выпуска16
DOI
СостояниеОпубликовано - 2016

Предметные области Scopus

  • Химия (все)
  • Вычислительная математика

Fingerprint Подробные сведения о темах исследования «Temperature dependence of strain energy and thermodynamic properties of V<sub>2</sub>O<sub>5</sub>-based single-walled nanotubes: Zone-folding approach». Вместе они формируют уникальный семантический отпечаток (fingerprint).

  • Цитировать