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Title: A density functional theory study of atomic steps on stoichiometric rutile TiO{sub 2}(110)

We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO{sub 2}. Step structures running along the 〈001〉, 〈11{sup ¯}1〉, and 〈11{sup ¯}0〉 directions including bulk-terminations and possible reconstructions have been considered. A robust method for extracting surface and step energies of vicinal surfaces, where the surface energies converge slowly with respect to slab thickness, is outlined and used. Based on the calculated step energies a 2D Wulff-construction is presented from which it can be concluded that in equilibrium only oxygen terminated steps running along the 〈001〉 directions and reconstructed steps along the 〈11{sup ¯}1〉 directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed 〈11{sup ¯}1〉 steps should be more than twice as abundant as oxygen terminated 〈001〉 steps.
Authors:
; ; ;  [1]
  1. Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)
Publication Date:
OSTI Identifier:
22253720
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 23; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; OXYGEN; RUTILE; SURFACE ENERGY; SURFACES; TITANIUM OXIDES