Potential energy surfaces of WC<inf>6</inf>clusters in different spin states

C. Z. Hadad; Elizabeth Florez; Gabriel Merino; José Luis Cabellos; Franklin Ferraro; Albeiro Restrepo

doi:10.1021/jp4099045

Potential energy surfaces of WC<inf>6</inf>clusters in different spin states

C. Z. Hadad, Elizabeth Florez, Gabriel Merino, José Luis Cabellos, Franklin Ferraro, Albeiro Restrepo

Grupo de Investigación en Materiales Nanoestructurados y Biomodelación

Resultado de la investigación: Contribución a una revista › Artículo › revisión exhaustiva

7 Citas (Scopus)

Resumen

Stochastic explorations of the structural possibilities of neutral WC6clusters 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 C6conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C7clusters, 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. © 2014 American Chemical Society.

Idioma original	Inglés estadounidense
Páginas (desde-hasta)	5762-5768
Número de páginas	7
Publicación	Journal of Physical Chemistry A
DOI	https://doi.org/10.1021/jp4099045
Estado	Publicada - 7 ago 2014

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abstract = "Stochastic explorations of the structural possibilities of neutral WC6clusters 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 C6conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C7clusters, 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. {\textcopyright} 2014 American Chemical Society.",

author = "Hadad, {C. Z.} and Elizabeth Florez and Gabriel Merino and Cabellos, {Jos{\'e} Luis} and Franklin Ferraro and Albeiro Restrepo",

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AU - Hadad, C. Z.

AU - Florez, Elizabeth

AU - Merino, Gabriel

AU - Cabellos, José Luis

AU - Ferraro, Franklin

AU - Restrepo, Albeiro

PY - 2014/8/7

Y1 - 2014/8/7

N2 - Stochastic explorations of the structural possibilities of neutral WC6clusters 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 C6conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C7clusters, 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. © 2014 American Chemical Society.

AB - Stochastic explorations of the structural possibilities of neutral WC6clusters 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 C6conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C7clusters, 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. © 2014 American Chemical Society.

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