Hueckel Model for Small Metal Clusters. 3. Anion Structures and HMO (Hueckel Molecular Orbital) Electron Affinities.

摘要

The most stable structures for the alkali-like clusters M3-Mg- are calculated within the framework of the simple Huckel model. The Huckel geometries are, on average, slightly less compact than those of the neutral and cation clusters, a phenomenon which may be related to the additional electronic kinetic energy of the anions. Cluster compactness is quantified by an estimation of 'soft sphere' volumes, which also allows for a comparison of classical and experimental polarizabilities. The Huckel model gives electron affinities which compare favorably with the experimental results for Cu2-Cug. To our knowledge, the Huckel results in this paper represent the first systematic search for the stable structures of small alkali-like anion clusters. Keywords: Alkali, Metal clusters, Anions, Huckel model, Magnesium, Electron affinities, Experiments, Copper, Clusters.