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Issue 32, 2016
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Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor

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Abstract

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.

Graphical abstract: Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor

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Article information


Submitted
01 Feb 2016
Accepted
29 Feb 2016
First published
02 Mar 2016

RSC Adv., 2016,6, 27177-27182
Article type
Communication

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

L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine and G. Merino, RSC Adv., 2016, 6, 27177
DOI: 10.1039/C6RA02992B

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