Potential energy surfaces of WC6 clusters in different spin states

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 trip...

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Fecha de publicación:
2014
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/1375
Acceso en línea:
http://hdl.handle.net/11407/1375
Palabra clave:
Quantum chemistry
Spin dynamics
Stochastic systems
Double bonds
Global minima
Interaction energies
Spin state
Structural possibilities
Potential energy surfaces
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restrictedAccess
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http://purl.org/coar/access_right/c_16ec
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repository_id_str
spelling 2015-10-09T13:17:53Z2015-10-09T13:17:53Z201410895639http://hdl.handle.net/11407/137510.1021/jp4099045Stochastic 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.engAmerican Chemical Societyhttp://pubs.acs.org/doi/abs/10.1021/jp4099045Journal of Physical Chemistry A, febrero 4 de 2014, volume 118, issue 31, pp 5762-5768ScopusPotential energy surfaces of WC6 clusters in different spin statesArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1info:eu-repo/semantics/restrictedAccesshttp://purl.org/coar/access_right/c_16ecInstituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, ColombiaDepartamento de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaDepartamento 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, MexicoDepartamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A # 67B 90, Medellín, ColombiaHadad C.Z.Florez E.Merino G.Cabellos J.L.Ferraro F.Restrepo A.Quantum chemistrySpin dynamicsStochastic systemsDouble bondsGlobal minimaInteraction energiesSpin stateStructural possibilitiesPotential energy surfaces11407/1375oai:repository.udem.edu.co:11407/13752020-05-27 16:36:28.977Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co
dc.title.eng.fl_str_mv Potential energy surfaces of WC6 clusters in different spin states
title Potential energy surfaces of WC6 clusters in different spin states
spellingShingle Potential energy surfaces of WC6 clusters in different spin states
Quantum chemistry
Spin dynamics
Stochastic systems
Double bonds
Global minima
Interaction energies
Spin state
Structural possibilities
Potential energy surfaces
title_short Potential energy surfaces of WC6 clusters in different spin states
title_full Potential energy surfaces of WC6 clusters in different spin states
title_fullStr Potential energy surfaces of WC6 clusters in different spin states
title_full_unstemmed Potential energy surfaces of WC6 clusters in different spin states
title_sort Potential energy surfaces of WC6 clusters in different spin states
dc.contributor.affiliation.spa.fl_str_mv Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
Departamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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
Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A # 67B 90, Medellín, Colombia
dc.subject.keyword.eng.fl_str_mv Quantum chemistry
Spin dynamics
Stochastic systems
Double bonds
Global minima
Interaction energies
Spin state
Structural possibilities
Potential energy surfaces
topic Quantum chemistry
Spin dynamics
Stochastic systems
Double bonds
Global minima
Interaction energies
Spin state
Structural possibilities
Potential energy surfaces
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.
publishDate 2014
dc.date.created.none.fl_str_mv 2014
dc.date.accessioned.none.fl_str_mv 2015-10-09T13:17:53Z
dc.date.available.none.fl_str_mv 2015-10-09T13:17:53Z
dc.type.eng.fl_str_mv Article
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv 10895639
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/11407/1375
dc.identifier.doi.none.fl_str_mv 10.1021/jp4099045
identifier_str_mv 10895639
10.1021/jp4099045
url http://hdl.handle.net/11407/1375
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.isversionof.spa.fl_str_mv http://pubs.acs.org/doi/abs/10.1021/jp4099045
dc.relation.ispartofen.eng.fl_str_mv Journal of Physical Chemistry A, febrero 4 de 2014, volume 118, issue 31, pp 5762-5768
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
dc.rights.accessrights.none.fl_str_mv info:eu-repo/semantics/restrictedAccess
eu_rights_str_mv restrictedAccess
rights_invalid_str_mv http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv American Chemical Society
dc.source.spa.fl_str_mv Scopus
institution Universidad de Medellín
repository.name.fl_str_mv Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv repositorio@udem.edu.co
_version_ 1814159157098446848

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