dc.creator | Merkling, Patrick J. | es |
dc.creator | Muñoz Páez, Adela | es |
dc.creator | Rodríguez Pappalardo, Rafael | es |
dc.creator | Sánchez Marcos, Enrique | es |
dc.date.accessioned | 2016-10-24T11:41:07Z | |
dc.date.available | 2016-10-24T11:41:07Z | |
dc.date.issued | 2001 | |
dc.identifier.citation | Merkling, P.J., Muñoz Páez, A., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2001). Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems. Physical Review B - Condensed Matter and Materials Physics, 64 (9), 922011-922014. | |
dc.identifier.issn | 1098-0121 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48024 | |
dc.description.abstract | Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding to a system in a condensed medium lacking long-range order. The influence of the different geometries on the spectrum is studied. The results obtained indicate that the reproduction of the features of the XANES spectrum requires a good sampling of geometrical arrangements. As a test case, an aqueous solution of Cr(H2O)6 3+ was selected, since its simulation reproduces well structural results. The contribution of the second hydration shell on the shape of the spectrum was determined. | es |
dc.description.sponsorship | Dirección General de Investigación Científica y Técnica IFD97-1188 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Society | es |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics, 64 (9), 922011-922014. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
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 | IFD97-1188 | es |
dc.relation.publisherversion | 10.1103/PhysRevB.64.092201 | es |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.64.092201 | es |
idus.format.extent | 4 p. | es |
dc.journaltitle | Physical Review B - Condensed Matter and Materials Physics | es |
dc.publication.volumen | 64 | es |
dc.publication.issue | 9 | es |
dc.publication.initialPage | 922011 | es |
dc.publication.endPage | 922014 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48024 | |
dc.contributor.funder | Dirección General de Investigación Científica y Técnica (DGICYT). España | |