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.
Bibliographical noteFunding Information:
LL, GM, and TH acknowledge financial support of the FP7 IRSES action TEMM1P (GA 295172). The CGSTIC (Xiuhcoalt) at Cinvestav is acknowledged for allocation of computational resources. PKC thanks DST, New Delhi for the J. C. Bose National Fellowship. SP thanks CSIR for his fellowship. EO acknowledges to Colciencias (Grant No. 211665842965). ACC thanks MICINN, project CTQ201125086/BQU and BES2012052792.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)