Assessment methods for embedding schemes -- ceria as an example
2009 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 603, no 23, 3329-3338 p.Article in journal (Refereed) Published
The purpose of this paper is to present, in a fairly comprehensive way, tests that are suitable to perform as an assessment of the quality of embedding models for ionic surfaces. Bulk and surface clusters of CeO2 were constructed and the embedding quality evaluated as a function of cluster size and stoichiometry. Out of the properties evaluated, it is found that the difference electron density(between the embedded cluster model and an equivalent periodic slab model), and the electrostatic potential above the surface are very sensitive to the embedding quality and can successfully be used as selection tools. This was confirmed by CO2 physisorption calculations on a number of these embedded CeO2(111) clusters.
Place, publisher, year, edition, pages
2009. Vol. 603, no 23, 3329-3338 p.
Ceria, Embedded cluster, Embedding quality, Embedding scheme, Physisorption, Carbon dioxide
Research subject Quantum Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-101270DOI: 10.1016/j.susc.2009.08.020ISI: 000272431600001OAI: oai:DiVA.org:uu-101270DiVA: diva2:212369