The Huckel Model for Small Metal Cousters. I. Geometry, Stability and Relationship to Graph Theory.
STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
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The relative stabilities of alkali-like metal clusters, M sub N and M sub n with 2 or n or 9, are calculated within the framework of the simple Huckel model. With the aid of graph theory, the binding energies for all possible Huckel structures are determined. With the exception of M5 and M6, the Huckel model gives minimum energy structures which are the same as those predicted by recent Local-Spin-Density and Configuration Interaction calculations. Since the Huckel method is independent of the mechanical details of the bonding, a close connection is inferred between a clusters stability and its topology. In the paper following this one, the Huckel results are extended to include absolute atomization energies and ionization potentials. In addition, it is shown that cluster energies may be quantitatively extrapolated to the bulk phase.
- Atomic and Molecular Physics and Spectroscopy
- Nuclear Physics and Elementary Particle Physics