Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Branda, Maria Marta | - |
| dc.creator | Loschen, Christoph | - |
| dc.creator | Neyman, Konstantin M. | - |
| dc.creator | Illas, Francesc | - |
| dc.date | 2019-03-08T20:14:31Z | - |
| dc.date | 2019-03-08T20:14:31Z | - |
| dc.date | 2008-11 | - |
| dc.date | 2019-02-12T14:28:41Z | - |
| dc.date.accessioned | 2019-04-29T15:53:19Z | - |
| dc.date.available | 2019-04-29T15:53:19Z | - |
| dc.date.issued | 2008-11 | - |
| dc.identifier | Branda, Maria Marta; Loschen, Christoph; Neyman, Konstantin M.; Illas, Francesc; Atomic and electronic structure of cerium oxide stepped model surfaces; American Chemical Society; Journal of Physical Chemistry C; 112; 45; 11-2008; 17643-17651 | - |
| dc.identifier | 1932-7447 | - |
| dc.identifier | http://hdl.handle.net/11336/71287 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/304695 | - |
| dc.description | The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional(LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce 3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number. © 2008 American Chemical Society. | - |
| dc.description | Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina | - |
| dc.description | Fil: Loschen, Christoph. Universidad de Barcelona; España | - |
| dc.description | Fil: Neyman, Konstantin M.. Universidad de Barcelona; España | - |
| dc.description | Fil: Illas, Francesc. Universidad de Barcelona; España | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | American Chemical Society | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp806066g | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp806066g | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/71287 | - |
| dc.subject | DFT+U | - |
| dc.subject | Ceria | - |
| dc.subject | steps | - |
| dc.subject | Otras Ingeniería Química | - |
| dc.subject | Ingeniería Química | - |
| dc.subject | INGENIERÍAS Y TECNOLOGÍAS | - |
| dc.subject | Física Atómica, Molecular y Química | - |
| dc.subject | Ciencias Físicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Atomic and electronic structure of cerium oxide stepped model surfaces | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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