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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24354
|2 doi
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|a eng
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| 100 |
1 |
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|a Porsev, Vitaly V
|e verfasserin
|4 aut
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|a Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes
|b Zone-folding approach
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 19.07.2018
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|a Date Revised 19.07.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a V2O5 nanotubes
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|a strain energy
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|a thermodynamic properties of nanotubes
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| 650 |
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|a zone-folding
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| 700 |
1 |
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|a Bandura, Andrei V
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Evarestov, Robert A
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 16 vom: 15. Juni, Seite 1442-50
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|x 1096-987X
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|g volume:37
|g year:2016
|g number:16
|g day:15
|g month:06
|g pages:1442-50
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|u http://dx.doi.org/10.1002/jcc.24354
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