Photoelectron spectroscopy and density functional calculations of FenBO2- clusters

We conducted a study of FenBO2- clusters by mass spectrometry and photoelectron spectroscopy. The vertical detachment energies and adiabatic detachment energies of these clusters were evaluated from their photoelectron spectra. We have also performed density-functional calculations of FenBO2- (n=1-5) clusters and determined their structures by comparison of theoretical calculations to experimental results. The studies show that BO2 moiety still maintains its linear structure as the bare BO2 cluster. BO2 behaves as a superhalogen. Analysis of molecular orbitals reveals that the highest occupied molecular orbitals of FenBO2- clusters are mainly localized on the Fe-n units.