dc.creator | San Miguel Barrera, Miguel Ángel | es |
dc.creator | Oviedo López, Jaime | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2017-07-18T15:00:50Z | |
dc.date.available | 2017-07-18T15:00:50Z | |
dc.date.issued | 2007-08-06 | |
dc.identifier.citation | San Miguel Barrera, M.Á., Oviedo López, J. y Fernández Sanz, J. (2007). Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface. Physical Review Letters, 99 (6), 066102-1-066102-6. | |
dc.identifier.issn | 0031-9007 (impreso) | es |
dc.identifier.issn | 1079-7114 (electrónico) | es |
dc.identifier.uri | http://hdl.handle.net/11441/62637 | |
dc.description.abstract | The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological and electronic cluster structure around 800 K in excellent agreement with previous experimental evidence. At low temperature, the cluster geometry is mainly controlled by the substrate structure; however, upon the transition temperature, the cluster-substrate interaction decreases appreciably, and the cluster adopts a geometry more stable in vacuum and becomes metallic. These results illustrate at an atomistic level the influence of temperature on the geometrical and electronic properties of oxide-supported clusters. | es |
dc.description.sponsorship | Ministerio de Educación y Ciencia MAT2005-01872 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Review | es |
dc.relation.ispartof | Physical Review Letters, 99 (6), 066102-1-066102-6. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | MAT2005-01872 | es |
dc.relation.publisherversion | https://doi.org/10.1103/PhysRevLett.99.066102 | es |
dc.identifier.doi | 10.1103/PhysRevLett.99.066102 | es |
idus.format.extent | 6 p. | es |
dc.journaltitle | Physical Review Letters | es |
dc.publication.volumen | 99 | es |
dc.publication.issue | 6 | es |
dc.publication.initialPage | 066102-1 | es |
dc.publication.endPage | 066102-6 | es |
dc.contributor.funder | Ministerio de Educación y Ciencia (MEC). España | |