Research output: Contribution to journal › Article › peer-review
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 language | English |
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Pages (from-to) | 1442-1450 |
Number of pages | 9 |
Journal | Journal of Computational Chemistry |
Volume | 37 |
Issue number | 16 |
DOIs | |
State | Published - 2016 |
ID: 7949880