Structural characterization of niobium-cluster anions from density-functional calculations

Abstract

We did an extensive search for the lowest-energy isomers of ${\mathrm{Nb}}_{n}^{\ensuremath{-}}$ $(n=3--8)$ with a local-spin-density method. We report the calculated optimum geometries for various cluster isomers, and their vibrational frequencies and electron binding energies. We describe two simple ways to account for final-state effects on electron binding energies, based on Slater's transition state method, which yield results consistent with one another and with experiment.