TY - JOUR

T1 - THEORETICAL STUDY OF alpha- AND gamma-V2O5 DOUBLE-WALLED NANOTUBES

AU - Porsev, V. V.

AU - Bandura, A. V.

AU - Evarestov, R. A.

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

M3 - Article

VL - 56

JO - Lithuanian Journal of Physics

JF - Lithuanian Journal of Physics

SN - 1648-8504

IS - 2

ER -