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MD simulations of a doped ceria surface - very large surface ion motion
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
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2001 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 335, no 5-6, 517-523 p.Article in journal (Refereed) Published
Abstract [en]

Mean-square displacements (MSDs) and individual-ion square-displacements (ISDs) for the different constituents in Ca-doped CeO2(0 1 1) slabs at 300 K have been studied as a function of depth from the surface. Constant pressure-constant temperature MD simu

Place, publisher, year, edition, pages
2001. Vol. 335, no 5-6, 517-523 p.
Keyword [en]
MOLECULAR-DYNAMICS SIMULATIONS; DIOXIDE; CRYSTAL; OXIDES
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-37621OAI: oai:DiVA.org:uu-37621DiVA: diva2:65520
Note
Addresses: Hermansson K, Univ Uppsala, Angstrom Lab, Dept Chem Mat, POB 538, S-75121 Uppsala, Sweden. Univ Uppsala, Angstrom Lab, Dept Chem Mat, S-75121 Uppsala, Sweden. Chalmers Univ Technol, Dept Appl Surface Chem, S-41296 Gothenburg, Sweden. Chalmers UAvailable from: 2005-10-18 Created: 2005-10-18 Last updated: 2011-01-14

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Baudin, MicaelHermansson, Kersti

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