Symmetry and Stability of the Rutile-Based TiO2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations
作者： Yu. F. Zhukovskii , R. A. Evarestov , D. B. Migas
DOI: 10.1021/JP3018887
关键词: Crystallographic point group 、 Computational chemistry 、 Linear combination of atomic orbitals 、 Ab initio 、 Plane wave 、 Symmetry (physics) 、 Density functional theory 、 Materials science 、 Symmetry group 、 Molecular physics 、 Nanowire
摘要: The rod symmetry groups for monoperiodic (1D) nanostructures have been applied construction of models bulk-like titania nanowires (NWs) cut from a rutile-based 3D crystal along the direction chosen crystallographic axis (in this study we consider only Ti atom-centered axes). most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display energetically preferable {110} facets only, while quasi-square across [110] formed by alternating and {001} facets. For simulations on possessing four different diameters each NW type, performed comparative large-scale ab initio Density Functional Theory (DFT) calculations total geometry optimization within Generalized Gradient Approximation (GGA), using two formalisms: (i) linear combination localized atomic functions (LCAO) (ii) plane waves (PW). Both approaches used of: (a) ...
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