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• W2324886875 abstract "The rod symmetry groups for monoperiodic (1D) nanostructures have been applied for construction of models for bulk-like titania nanowires (NWs) cut from a rutile-based 3D crystal along the direction of a chosen crystallographic symmetry axis (in this study we consider only Ti atom-centered axes). The most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display the energetically preferable {110} facets only, while the nanowires with quasi-square sections across the [110] axis are formed by the alternating {110} and {001} facets. For simulations on rutile-based nanowires possessing four different diameters for each NW type, we have performed comparative large-scale ab initio Density Functional Theory (DFT) calculations with total geometry optimization within the Generalized Gradient Approximation (GGA), using the two different formalisms: (i) linear combination of localized atomic functions (LCAO) and (ii) plane waves (PW). Both approaches have been used for calculations of: (a) the ..." @default.
• W2324886875 created "2016-06-24" @default.
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• W2324886875 date "2012-06-06" @default.
• W2324886875 modified "2023-10-17" @default.
• W2324886875 title "Symmetry and Stability of the Rutile-Based TiO₂ Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations" @default.
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• W2324886875 doi "https://doi.org/10.1021/jp3018887" @default.
• W2324886875 hasPublicationYear "2012" @default.
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