dc.creator | Hadad C.Z. | spa |
dc.creator | Florez E. | spa |
dc.creator | Merino G. | spa |
dc.creator | Cabellos J.L. | spa |
dc.creator | Ferraro F. | spa |
dc.creator | Restrepo A. | spa |
dc.date.accessioned | 2015-10-09T13:17:53Z | |
dc.date.available | 2015-10-09T13:17:53Z | |
dc.date.created | 2014 | |
dc.identifier.issn | 10895639 | |
dc.identifier.uri | http://hdl.handle.net/11407/1375 | |
dc.description | Stochastic 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.iso | eng | |
dc.publisher | American Chemical Society | spa |
dc.relation.isversionof | http://pubs.acs.org/doi/abs/10.1021/jp4099045 | spa |
dc.source | Scopus | spa |
dc.title | Potential energy surfaces of WC6 clusters in different spin states | eng |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.contributor.affiliation | Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia | spa |
dc.contributor.affiliation | Departamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | spa |
dc.contributor.affiliation | Departamento 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, Mexico | spa |
dc.contributor.affiliation | Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A # 67B 90, Medellín, Colombia | spa |
dc.identifier.doi | 10.1021/jp4099045 | |
dc.subject.keyword | Quantum chemistry | eng |
dc.subject.keyword | Spin dynamics | eng |
dc.subject.keyword | Stochastic systems | eng |
dc.subject.keyword | Double bonds | eng |
dc.subject.keyword | Global minima | eng |
dc.subject.keyword | Interaction energies | eng |
dc.subject.keyword | Spin state | eng |
dc.subject.keyword | Structural possibilities | eng |
dc.subject.keyword | Potential energy surfaces | eng |
dc.relation.ispartofen | Journal of Physical Chemistry A, febrero 4 de 2014, volume 118, issue 31, pp 5762-5768 | eng |
dc.type.driver | info:eu-repo/semantics/article | |