Open AccessTheoretical study of α- and γ-V2O5 double-walled nanotubes
Author(s) -
Vitaly V. Porsev,
Andrei V. Bandura,
Р. А. Эварестов
Publication year - 2016
Publication title -
lithuanian journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.269
H-Index - 16
eISSN - 2424-3647
pISSN - 1648-8504
DOI - 10.3952/physics.v56i2.3303
Subject(s) - adhesion , materials science , relaxation (psychology) , electronic structure , crystal structure , crystallography , nanotechnology , chemical physics , molecular physics , chemistry , computational chemistry , composite material , psychology , social psychology
The first-principles calculations of the atomic and electronic structure of double-walled nanotubes (DWNTs) of γ -V 2 O 5 have been performed and the obtained properties have been compared with those of α -V 2 O 5 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 -V 2 O 5 DWNTs is close to the structure of bulk α -V 2 O 5 , this is not the case for γ -V 2 O 5 DWNTs. The resulting structure of adhesion regions in γ -V 2 O 5 SWNTs allows us to assume the existence of hypothetical stable phases, with one of them resembling the experimentally observed R-Nb 2 O 5 and (V 0.7 Mo 0.3 ) 2 O 5 crystals.