The Hueckel Model for Small Metal Clusters. 3. Anion Structures and HMO (Hueckel Molecular Orbital) Electron Affinities.
STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
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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.
- Atomic and Molecular Physics and Spectroscopy
- Physical Chemistry