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

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Lei Liu - , Jacobs University Bremen, University of Bonn (Author)
  • Diego Moreno - , Center for Research and Advanced Studies of the National Polytechnic Institute (Author)
  • Edison Osorio - , Universidad Católica Luis Amigó (Author)
  • Abril C. Castro - , University of Girona (Author)
  • Sudip Pan - , Indian Institute of Technology Kharagpur (Author)
  • Pratim K. Chattaraj - , Indian Institute of Technology Kharagpur (Author)
  • Thomas Heine - , Jacobs University Bremen, Leipzig University (Author)
  • Gabriel Merino - , Center for Research and Advanced Studies of the National Polytechnic Institute (Author)

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 languageEnglish
Pages (from-to)27177-27182
Number of pages6
JournalRSC advances
Volume6
Issue number32
Publication statusPublished - 2016
Peer-reviewedYes
Externally publishedYes

Keywords