Teorinis α- ir γ-V2O5 dvigubų sienelių nanovamzdelių tyrimas

Research output

Abstract

The first-principles calculations of the atomic and electronic structure of double-walled nanotubes (DWNTs) of γ-V2O5 have been performed and the obtained properties have been compared with those of α-V2O5 ones. The DWNT structure relaxation leads to the formation of two types of local regions: (1) adhesion regions and (2) puckering regions. Although the structure of adhesion regions of α-V2O5 DWNTs is close to the structure of bulk α-V2O5, this is not the case for γ-V2O5 DWNTs. The resulting structure of adhesion regions in γ-V2O5 SWNTs allows us to assume the existence of hypothetical stable phases, with one of them resembling the experimentally observed R-Nb2O5 and (V0.7Mo0.3)2O5 crystals.

Translated title of the contributionTheoretical study of α-and γ-V2O5 double-walled nanotubes
Original languageLithuanian
Pages (from-to)79-85
Number of pages7
JournalLithuanian Journal of Physics
Volume56
Issue number2
DOIs
Publication statusPublished - 2016
Externally publishedYes

Scopus subject areas

  • Physics and Astronomy(all)

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