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Molecular dynamics simulations of reduced CeO2: bulk and surfaces
KTH, Superseded Departments, Biotechnology.
2004 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 552, no 03-jan, 273-280 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, no 03-jan, 273-280 p.
Keyword [en]
molecular dynamics, computer simulations, cerium, oxygen, surface structure, morphology, roughness, and topography, scanning-tunneling-microscopy, cerium oxide layers, dioxide thin-films, crystal, morphology, stability, defects, pt(111), motion, model
URN: urn:nbn:se:kth:diva-23248DOI: 10.1016/j.susc.2004.01.032ISI: 000220123000030OAI: diva2:341946
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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