Calculated electronic structure of Au13 clusters

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

Resultado de la investigación: Article

45 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)3005-3009
Número de páginas5
PublicaciónPhysical Review B
Volumen39
N.º5
DOI
EstadoPublished - 1 ene 1989

Huella dactilar

Gold
Electronic structure
Tensors
electronic structure
Jahn-Teller effect
Hamiltonians
Photoemission
Molecular orbitals
Ground state
Paramagnetic resonance
Orbits
Metals
Bandwidth
relativistic effects
tensors
gold
Experiments
paramagnetic resonance
spin-orbit interactions
self consistent fields

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

Arratia-Perez, Ramiro ; Ramos, Agustin F. ; Malli, G. L. / Calculated electronic structure of Au13 clusters. En: Physical Review B. 1989 ; Vol. 39, N.º 5. pp. 3005-3009.
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abstract = "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.",
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Calculated electronic structure of Au13 clusters. / Arratia-Perez, Ramiro; Ramos, Agustin F.; Malli, G. L.

En: Physical Review B, Vol. 39, N.º 5, 01.01.1989, p. 3005-3009.

Resultado de la investigación: Article

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AB - 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.

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