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    HomeFour-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations.

Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations.

Название публикации: 
Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations.
Тип: 
Публикация
Авторы: 
R. A. Evarestov
Yu. F. Zhukovskii
Выходные данные публикации: 
Surface Science 02.2013 , Volume 608, p. 226-240.
Дата публикации: 
2013-02
Аннотация: 
<p>Two-dimensional (2D) slabs and monoperiodic (1D) nanowires orthogonal to the slab surface of rutile-based TiO2 structure terminated by densely-packed surfaces and facets, respectively, have been simulated in the current study. The procedure of structural generation of nanowires (NWs) from titania slabs (2D&rarr;1D) is described. We have simulated: (i) (110), (100), (101) and (001) slabs of different thicknesses as well as (ii) [001]- and [110]-oriented nanowires of different diameters terminated by either four types of related {110} facets or alternating {110} and {001} facets, respectively. Nanowires have been described using both the Ti atom-centered rotation axes as well as the hollow site-centered axes passing through the interstitial sites between the Ti and 0 atoms closest to the axes. For simulations on TiO2 slabs and NWs, we have performed large-scale ab initio Density Functional Theory (DFT) and hybrid DFT-Hartree Fock (DFT―HF) calculations with the total geometry optimization within the Generalized Gradient Approximation (GGA) in the form of the Perdew-Becke-Ernzenhof exchange-correlation functionals (PBE and PBEO, respectively), using the formalism of linear combination of localized atomic functions (LCAO) implemented in CRYSTAL09 code. Both structural and electronic properties of enumerated rutile-based titania slabs and nanowires have been calculated. According to the results of our surface energy calculations, the most stable rutile-based titania slab is terminated by (110) surfaces whereas the energetically favorable [001]-oriented NWs are also terminated by {110} facets only, thus confirming results of previous studies.</p>