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. | |
| Official URL: http://dx.doi.org/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.
| 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 |
| Institutional Unit: | Schools > School of Engineering, Mathematics and Physics > Physics and Astronomy |
| Former Institutional Unit: |
Divisions > Division of Natural Sciences > Physics and Astronomy
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| Depositing User: | Maria Alfredsson |
| Date Deposited: | 04 Sep 2008 16:26 UTC |
| Last Modified: | 20 May 2025 09:29 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/4762 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Alfredsson, Maria.
| Creator's ORCID: |
 https://orcid.org/0000-0002-2843-1641
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| CReDIT Contributor Roles: |
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