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

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36 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)27177-27182
Number of pages6
JournalRSC Advances
Volume6
Issue number32
DOIs
Publication statusPublished - 2016 Jan 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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    Liu, L., Moreno, D., Osorio, E., Castro, A. C., Pan, S., Chattaraj, P. K., Heine, T., & Merino, G. (2016). Structure and bonding of IrB12-: Converting a rigid boron B12 platelet to a Wankel motor. RSC Advances, 6(32), 27177-27182. https://doi.org/10.1039/c6ra02992b