Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters

  • The electronic structures of small aluminum clusters, Aln (n = 5 - 24), are investigated by a localized-orbital theory based on the tight-binding approximation. Magic-numbered clusters each exhibit a HOMO-LUMO gap maximum, and simultaneously an s-p gap minimum, but not necessarily an ionization potential maximum, where HOMO-LUMO gap denotes the energy gap between the highest occupied orbital and the lowest unoccupied orbital of the cluster. Also revealed is an irregular odd-even alternation in HOMO-LUMO gaps for Aln (n = 7-24). Cluster geometry either contributes to or dominates these findings.
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