[PDF]    http://dx.doi.org/10.3952/physics.v56i2.3303

Open access article / Atviros prieigos straipsnis

Lith. J. Phys. 56, 79–85 (2016)

Vitaly V. Porsev, Andrei V. Bandura, and Robert A. Evarestov
St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, Russia
E-mail: v.porsev@spbu.ru

Received 4 October 2015; accepted 21 June 2016

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.
Keywords: vanadium pentoxide, nanotubes, DFT
PACS: 61.43.Bn, 61.46.Np


Vitaly V. Porsev, Andrei V. Bandura, Robert A. Evarestov
Sankt Peterburgo valstybinis universitetas, Rusija

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