Photoelectron spectra and geometric structures of small Niobium cluster anions

Abstract

Photoelectron spectroscopy measurements and density functional theory calculations are combined to determine structures of Nbn- (n = 3 8) clusters. A detailed comparison between observed and calculated electronic binding energies shows that the clusters have low-symmetry compact 3D structures and the lowest possible total spin, except for the three- and five-atom clusters which are in triplet states. We find evidence for the coexistence of two isomers of Nb8- under some experimental conditions. This approach shows great promise for structural characterization of small clusters.