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dc.contributor.authorCalderín, Lázaro
dc.contributor.authorGonzález Fernández, David José 
dc.contributor.authorGonzález Tesedo, Luis Enrique 
dc.contributor.authorLópez Rodríguez, José Manuel 
dc.date.accessioned2013-03-19T18:34:33Z
dc.date.available2013-03-19T18:34:33Z
dc.date.issued2008
dc.identifier.citationJournal of Chemical Physics, v. 129, n. 19, (2008), p. 1-12es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/2522
dc.descriptionProducción Científicaes
dc.description.abstractWe report on a study of several structural, dynamic, and electronic properties of liquid Sn at a thermodynamic state close to the triple point (573 K) and another one at a higher temperature (1273 K). This study has been performed by ab initio molecular dynamics simulations using 205 atoms and around 20 ps of simulation time. The calculated static structures show a good agreement with the available experimental data. The dynamic structure factors fairly agree with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The calculated dispersion relations exhibit a positive dispersion, although not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit compares favorably with the experimental sound velocity. Electron densities near selected triplets of atoms are similar to those appearing in the solid phases, but these features have an extremely short lifetime, so they should not be considered as solid remnants in the melt.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Institute of Physicses
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccesses
dc.subjectDinámica moleculares
dc.titleStructural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics studyes
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© Todos los derechos reservadoses
dc.identifier.doi10.1063/1.3020304es
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.3020304es
dc.identifier.publicationfirstpage1es
dc.identifier.publicationissue19es
dc.identifier.publicationlastpage12es
dc.identifier.publicationtitleJournal of Chemical Physicses
dc.identifier.publicationvolume129es
dc.peerreviewedSIes


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