ENERGETICS AND STRUCTURE OF NEGATIVELY CHARGED CU CLUSTERS

Ground-state structures of singly charged copper-cluster anions have been calculated with simulated annealing using a simple total-energy scheme based on the effective-medium theory with a tight-binding description of the discrete one-electron spectrum. The results are compared to previous theoretical results for neutral clusters and to recent experimental photoelectron spectra. Agreement between theory and experiment is fair. The important quantity governing properties of the cluster ground-state structure such as energy fine structure, electronic level spectra, and geometry is the number of delocalized electrons rather than the number of atoms in the cluster.