Structure and bonding of IrB12-: Converting a rigid boron B12 platelet to a Wankel motor
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Contributors
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.
Details
| Original language | English |
|---|---|
| Pages (from-to) | 27177-27182 |
| Number of pages | 6 |
| Journal | RSC advances |
| Volume | 6 |
| Issue number | 32 |
| Publication status | Published - 2016 |
| Peer-reviewed | Yes |
| Externally published | Yes |