Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3(001) surface |
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| Authors: | Alfredsson Maria Catlow C Richard A Paulidou Anastasia Nix Roger M |
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| Institution: | Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London, UK W1S 4BS. |
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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. |
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