Quantum chemical study of IrF_n (n = 1-7) clusters: An investigation of superhalogen properties

摘要

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 IrF_7. 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 IrF_n clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2.