Calculated electronic structure of Au13 clusters

Ramiro Arratia-Perez, Agustin F. Ramos, G. L. Malli

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)


The electronic structure of cubo-octahedral and icosahedral Au13 clusters has been investigated by the self-consistent-field molecular-orbital Dirac scattered-wave method. Double-point-groupsymmetry considerations indicate that the icosahedral cluster will undergo static Jahn-Teller distortion, while the cubo-octahedral cluster cannot distort because of a Kramers degeneracy in the ground state. Molecular Zeeman and hyperfine interactions are calculated for the cubo-octahedral Au13 cluster through a first-order perturbation to the Dirac Hamiltonian. The predicted g tensors and Au197 hyperfine tensors are consistent with a nearly isotropic paramagnetic-resonance spectrum. The calculated density-of-states (DOS) curves for the Au13 clusters show similar features to those obtained in photoemission experiments of small clusters of gold. Relativistic effects increase the d-band width by more than 1 eV, and spin-orbit interaction splits the occupied d band by about 2 eV in both clusters. These calculated values are approximately 75% of the observed values for gold in the bulk metal. It is clearly shown that the overlap of the d band by the s-p band is mainly due to relativistic effects.

Original languageEnglish
Pages (from-to)3005-3009
Number of pages5
JournalPhysical Review B
Issue number5
Publication statusPublished - 1 Jan 1989

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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