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

Alfredsson, Maria and Catlow, C. Richard A. and Paulidou, A. and Nix, R.M. (2002) Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface. Chemical Communications (18). pp. 2128-2129. ISSN 1359-7345. (The full text of this publication is not available from this repository)

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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.

Item Type: Article
Additional information: ISI Document Delivery No.: 593NB Times Cited: 1 Cited Reference Count: 12
Uncontrolled keywords: MOLECULAR-DYNAMICS AB-INITIO WATER MGO
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 04 Sep 2008 16:26
Last Modified: 07 May 2014 15:29
Resource URI: http://kar.kent.ac.uk/id/eprint/4762 (The current URI for this page, for reference purposes)
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