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dc.contributor.author
Carrión, Samanta Magalí
dc.contributor.author
Pis Diez, Reinaldo
dc.contributor.author
Aguilera Granja, Faustino
dc.date.available
2017-09-13T15:25:34Z
dc.date.issued
2013-01-24
dc.identifier.citation
Carrión, 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.identifier.issn
1434-6060
dc.identifier.uri
http://hdl.handle.net/11336/24133
dc.description.abstract
Geometrical, 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.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Clusters And Nanostructures
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Density functional study of geometrical, electronic and magnetic properties of Wn clusters (n = 2–16, 19, 23)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-08-29T19:57:38Z
dc.journal.volume
67
dc.journal.number
3
dc.journal.pagination
1-9
dc.journal.pais
Francia
dc.journal.ciudad
Orsay
dc.description.fil
Fil: 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.description.fil
Fil: 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.description.fil
Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí. Instituto de Física “Manuel Sandoval Vallarta”; México
dc.journal.title
European Physical Journal D
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1140/epjd/e2012-30423-7
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1140%2Fepjd%2Fe2012-30423-7
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