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Potential energy surfaces of WC6 clusters in different spin states

dc.creatorHadad C.Z.spa
dc.creatorFlorez E.spa
dc.creatorMerino G.spa
dc.creatorCabellos J.L.spa
dc.creatorFerraro F.spa
dc.creatorRestrepo A.spa
dc.date.accessioned2015-10-09T13:17:53Z
dc.date.available2015-10-09T13:17:53Z
dc.date.created2014
dc.identifier.issn10895639
dc.identifier.urihttp://hdl.handle.net/11407/1375
dc.descriptionStochastic explorations of the structural possibilities of neutral WC6 clusters in several spin states lead to very rich and complex potential energy surfaces, with geometries quite different from those of pure carbon clusters at the PBE0/def2-TZVP level. The global minimum is predicted to be a triplet-state semicyclic C6 conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C7 clusters, revealing very strong W–C bonding. Our results suggest that C–C interactions in the clusters should be considered as intermediate between single and double bonds.eng
dc.language.isoeng
dc.publisherAmerican Chemical Societyspa
dc.relation.isversionofhttp://pubs.acs.org/doi/abs/10.1021/jp4099045spa
dc.sourceScopusspa
dc.titlePotential energy surfaces of WC6 clusters in different spin stateseng
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationInstituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombiaspa
dc.contributor.affiliationDepartamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.contributor.affiliationDepartamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310 Mérida, Yucatán, Mexicospa
dc.contributor.affiliationDepartamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A # 67B 90, Medellín, Colombiaspa
dc.identifier.doi10.1021/jp4099045
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordSpin dynamicseng
dc.subject.keywordStochastic systemseng
dc.subject.keywordDouble bondseng
dc.subject.keywordGlobal minimaeng
dc.subject.keywordInteraction energieseng
dc.subject.keywordSpin stateeng
dc.subject.keywordStructural possibilitieseng
dc.subject.keywordPotential energy surfaceseng
dc.relation.ispartofenJournal of Physical Chemistry A, febrero 4 de 2014, volume 118, issue 31, pp 5762-5768eng
dc.type.driverinfo:eu-repo/semantics/article


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