Planar tetracoordinate carbons with a double bond in CAl 3 E clusters

Zhong Hua Cui, Yi Hong Ding, José Luis Cabellos, Edison Osorio, Rafael Islas, Albeiro Restrepo, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

28 Citas (Scopus)


The potential energy surfaces of a series of clusters with the formula CAl 3 E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations. The global minimum structure of these clusters contains a planar tetracoordinate carbon atom. The presence of a CE double bond is supported by the Wiberg bond indices, the adaptive natural density partitioning analysis, and the magnetic response. Our results show that these planar tetracoordinate carbon clusters are both thermodynamically and kinetically viable species in the gas phase. This journal is

Idioma originalInglés
Páginas (desde-hasta)8769-8775
Número de páginas7
PublicaciónPhysical Chemistry Chemical Physics
EstadoPublicada - 14 abr 2015

    Huella digital

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Cui, Z. H., Ding, Y. H., Cabellos, J. L., Osorio, E., Islas, R., Restrepo, A., & Merino, G. (2015). Planar tetracoordinate carbons with a double bond in CAl 3 E clusters. Physical Chemistry Chemical Physics, 17(14), 8769-8775.