Structure and bonding of IrB12-: Converting a rigid boron B12 platelet to a Wankel motor

Lei Liu, Diego Moreno, Edison Osorio, Abril C. Castro, Sudip Pan, Pratim K. Chattaraj, Thomas Heine, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

41 Citas (Scopus)

Resumen

The global minimum of IrB12- is a C3v symmetric bowl-like structure in which the Ir atom is located on the concave side of the bowl, similar to its lighter congeners, CoB12- and RhB12- clusters. Although all these MB12- (M = Co, Rh, Ir) clusters show dynamical behaviour, analogous to that of the so-called 'Wankel motors', the energy barrier for the rotation of the inner B3 ring within the peripheral B9 ring is the lowest in the IrB12- case (5.0 kcal mol-1 only). The geometrical feature along with the lower interaction energy between B3 and MB9 moieties are responsible for a smaller rotational energy barrier in IrB12- than those in CoB12- and RhB12- clusters.

Idioma originalInglés
Páginas (desde-hasta)27177-27182
Número de páginas6
PublicaciónRSC Advances
Volumen6
N.º32
DOI
EstadoPublicada - 1 ene 2016

Huella Profundice en los temas de investigación de 'Structure and bonding of IrB<sub>12</sub><sup>-</sup>: Converting a rigid boron B<sub>12</sub> platelet to a Wankel motor'. En conjunto forman una huella única.

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