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Molecular Dynamics simulations of reduced CeO2: bulk and surface
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.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
2004 (English)In: Surface Science, Vol. 552, 273- p.Article in journal (Refereed) Published
Abstract [en]

Results from molecular dynamics simulations for bulk and the (0 1 1) surface of reduced and unreduced CeO2 at 300 K are reported. The presence of vacancies in reduced ceria is found to give rise to many different local structural arrangements, and to a significant broadening of the peaks in the pair-distribution function. This broadening is mainly due to the appearance of these new structural arrangements, and it is not due to the increased ionic motions in the reduced systems.

Place, publisher, year, edition, pages
2004. Vol. 552, 273- p.
Keyword [en]
Molecular dynamics, Computer simulations, Cerium, Oxygen, Surface structure, morphology, roughness, and topography
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-67805DOI: doi:10.1016/j.susc.2004.01.032OAI: oai:DiVA.org:uu-67805DiVA: diva2:95716
Available from: 2006-03-21 Created: 2006-03-21 Last updated: 2011-01-12

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Gotte, AndersHermansson, KerstiBaudin, Micael

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