THEORETICAL STUDY OF alpha- AND gamma-V2O5 DOUBLE-WALLED NANOTUBES

V. V. Porsev, A. V. Bandura, R. A. Evarestov

Research output

Abstract

The first-principles calculations of the atomic and electronic structure of double-walled nanotubes (DWNTs) of gamma-V2O5 have been performed and the obtained properties have been compared with those of alpha-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 alpha-V2O5 DWNTs is close to the structure of bulk alpha-V2O5, this is not the case for gamma-V2O5 DWNTs. The resulting structure of adhesion regions in gamma-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)(2)O-5 crystals.
Original languageEnglish
Number of pages7
JournalLithuanian Journal of Physics
Volume56
Issue number2
Publication statusPublished - 2016
Externally publishedYes

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