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Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface

Alfredsson, M; Catlow, CRA; Paulidou, A; Nix, RM; (2002) Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface. CHEM COMMUN (18) 2128 - 2129. 10.1039/b205528g.

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Abstract

By performing first-principles Molecular Dynamics simulations at 300 K, we show that water dissociates on the A-La2O3{001} surface giving rise to one exclusive type of hydroxyl-group, which is associated with a surface reconstruction, incorporating an additional oxygen ion into the oxide subsurface, yielding a surface structure that is oxygen rich.

Type: Article
Title: Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface
DOI: 10.1039/b205528g
Keywords: MOLECULAR-DYNAMICS, AB-INITIO, WATER, MGO
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/36123
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