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Keywords:

  • density functional theory;
  • superhalogen;
  • electron affinity;
  • dissociation energy;
  • HOMO–lowest unoccupied molecular orbital gap

Abstract

In present investigation, the interactions of iridium (Ir) atom with fluorine (F) atoms have been studied using the density functional theory. Up to seven F atoms were able to bind to a single Ir atom which resulted in increase of electron affinities successively, reaching a peak value of 7.85 eV for IrF7. The stability and reactivity of these clusters were analyzed by calculating highest occupied molecular orbital (HOMO)–LUMO gaps, molecular orbitals and binding energies of these clusters. The unusual properties of these clusters are due to the involvement of inner shell 5d-electrons, which not only allows IrFn clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2. © 2012 Wiley Periodicals, Inc.