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Molecular dynamics simulations of reduced CeO2: bulk and surfaces
KTH, Tidigare Institutioner                               , Bioteknologi.
2004 (engelsk)Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 552, nr 03-jan, s. 273-280Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2004. Vol. 552, nr 03-jan, s. 273-280
Emneord [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
Identifikatorer
URN: urn:nbn:se:kth:diva-23248DOI: 10.1016/j.susc.2004.01.032ISI: 000220123000030Scopus ID: 2-s2.0-1342303920OAI: oai:DiVA.org:kth-23248DiVA, id: diva2:341946
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2020-05-11bibliografisk kontrollert

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