TY - JOUR

T1 - Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes

T2 - Zone-folding approach

AU - Porsev, Vitaly V.

AU - Bandura, Andrei V.

AU - Evarestov, Robert A.

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

KW - strain energy

KW - thermodynamic properties of nanotubes

KW - VO nanotubes

KW - zone-folding

UR - http://www.scopus.com/inward/record.url?scp=84988423857&partnerID=8YFLogxK

U2 - 10.1002/jcc.24354

DO - 10.1002/jcc.24354

M3 - Article

VL - 37

SP - 1442

EP - 1450

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 16

ER -