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

Alfredsson, Maria, Catlow, C. Richard A., Paulidou, A., 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. (doi:10.1039/b205528g) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:4762)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1039/b205528g

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
DOI/Identification number: 10.1039/b205528g
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 > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 04 Sep 2008 16:26 UTC
Last Modified: 06 May 2020 03:01 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/4762 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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