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dc.creatorCarrión, Samanta Magalí-
dc.creatorPis Diez, Reinaldo-
dc.creatorAguilera Granja, Faustino-
dc.date2017-09-13T15:25:34Z-
dc.date2017-09-13T15:25:34Z-
dc.date2013-01-24-
dc.date2017-08-29T19:57:38Z-
dc.date.accessioned2019-04-29T15:45:38Z-
dc.date.available2019-04-29T15:45:38Z-
dc.date.issued2013-01-24-
dc.identifierCarrión, Samanta Magalí; Pis Diez, Reinaldo; Aguilera Granja, Faustino; Density functional study of geometrical, electronic and magnetic properties of Wn clusters (n = 2–16, 19, 23); Springer; European Physical Journal D; 67; 3; 24-1-2013; 1-9-
dc.identifier1434-6060-
dc.identifierhttp://hdl.handle.net/11336/24133-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/301343-
dc.descriptionGeometrical, electronic and magnetic properties of Wn atomic clusters, with n = 1–16, 19, 23, are explored using different generalized gradient approximations to the density functional theory and basis sets of double-ζ quality augmented with polarization functions. From a geometrical point of view, tungsten aggregates with n = 15 and above exhibit a clear tendency to adopt structures derived from the body-centered cubic system. Total energy second-differences indicate that tungsten octamer becomes a specially stable isomer. For larger sizes, the different generalized gradient approximations do not predict the same stability pattern. Vertical ionization energies show a smooth, but slow trend to the experimental work function of polycrystalline tungsten. Vertical electron affinities agree very well with experimental measures of detachment electron energies. Calculated magnetic moments indicate that mainly singlet, triplet and quintet electronic states characterize small tungsten aggregates. A W15 isomer with a geometry derived from the body-centered cubic system, however, is characterized by an electronic state with 14 unpaired electrons.-
dc.descriptionFil: Carrión, Samanta Magalí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina-
dc.descriptionFil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina-
dc.descriptionFil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí. Instituto de Física “Manuel Sandoval Vallarta”; México-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherSpringer-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1140/epjd/e2012-30423-7-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1140%2Fepjd%2Fe2012-30423-7-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectClusters and Nanostructures-
dc.subjectOtras Ciencias Químicas-
dc.subjectCiencias Químicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleDensity functional study of geometrical, electronic and magnetic properties of Wn clusters (n = 2–16, 19, 23)-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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