Electronic structure and binding energies of aluminum clusters

H. P. Cheng, R. S. Berry, R. L. Whetten

Research output: Contribution to journalArticlepeer-review

120 Scopus citations

Abstract

Electronic structures and binding energies of Al13, Al43, and Al55 clusters with Ih and fcc (Oh) symmetries are calculated by density-functional theory (DFT) with a spin-unrestricted local-density-approximation discrete-variational- method X scheme. The Ih structure is found to be much more stable than fcc for Al13. For Al55, the total binding energy of the fcc cuboctrahedron is about 0.5 eV lower than the Ih, which implies a transition from a polyhedral to a lattice-based structure with cluster size. The ionization energies, electron affinities, and energy spectra and densities of states are also calculated for selected sizes and geometries. The ionization potentials and electron affinities agree with experimental data very well. The crystal-field splitting is estimated by correlating energy levels with those from jellium-model calculations of Chou and Cohen and explains the anomalies of the experimental ionization-potential curve successfully.

Original languageEnglish (US)
Pages (from-to)10647-10653
Number of pages7
JournalPhysical Review B
Volume43
Issue number13
DOIs
StatePublished - 1991
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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