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The surface structure of BaO on Pt(111): (2x2)-reconstructed BaO(111)

Bowker, M., Stone, P., Smith, R., Fourre, E., Ishii, M. and de Leeuw, N.H. (2006) The surface structure of BaO on Pt(111): (2x2)-reconstructed BaO(111). Surface Science, 600 (10). pp. 1973-1981. ISSN 0039-6028

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To link to this item DOI: 10.1016/j.susc.2006.02.041


The surface structure of BaO(111) has been determined using STM and computer modelling. The BaO(111) surface was prepared in thin film form on Pt(111) and presents a surface with twice the lattice parameter expected for that of the bulk termination, i.e. a (2 x 2) reconstruction. Computer modelling indicates that the bulk termination is unstable, but that the (2 x 2) reconstructed BaO(111) surface has a low surface energy and is hence a stable surface reconstruction. The (2 x 2) reconstruction consists of small, three-sided pyramids with (100) oriented sides and either oxygen or barium ions at the apices. Less regular surface reconstructions containing the same pyramids are almost equally stable, indicating that we may also expect less regular regions to appear with a fairly random distribution of these surface species. The simulations further suggest that a regular (4 x 4) reconstruction built up of bigger pyramids is even more energetically favourable, and some evidence is found for such a structure in the STM. (c) 2006 Elsevier B.V. All rights reserved.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11049
Uncontrolled Keywords:BaO surface, BaO(111), oxide surfaces, surface reconstruction, STM of, oxides, oxide surface simulation, computer simulation, modelling, ALKALI-HALIDE CRYSTALS, LEAN-BURN ENGINE, ATOMISTIC SIMULATION, ELECTRONIC-STRUCTURE, MAGNESIUM-OXIDE, MGO(100) SURFACES, MADELUNG, PROBLEM, MGO, RECONSTRUCTION, ADSORPTION

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