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

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Liu, Lei
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Moreno, Diego
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Osorio, Edison
orcId Castro Aguilera, Abril Carolina​ researcherId Castro Aguilera, Abril Carolina​ scopusId Castro Aguilera, Abril Carolina​ ​
Castro Aguilera, Abril Carolina
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Pan, Sudip
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Chattaraj, Pratim K.
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Heine, Thomas
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Merino, Gabriel
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The globalminimum of IrB12 is a C3v symmetric bowl-like structure in which the Ir atomis located on the concave side of the bowl, similar to its lighter congeners, CoB12 and RhB12 clusters. Although all these MB12 (M ¼ 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 ​
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