Relativistic electronic structure of an icosahedral Au12Pd cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Article

16 Citas (Scopus)

Resumen

Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au12Pd and Au13 clusters via the self-consistent-field Dirac scattered wave method. The Au12Pd cluster should be diamagnetic due to a singlet ground state, while the Au13 cluster is paramagnetic. The calculated cluster electronegativities (χ) for Au12Pd and Au13 are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness (S) is equal to 4.0 eV-1 for Au12Pd, and equal to 3.4 eV-1 for Au13. These results indicate that Au12Pd should be more reactive than Au13.

Idioma originalEnglish
Páginas (desde-hasta)641-648
Número de páginas8
PublicaciónChemical Physics Letters
Volumen303
N.º5-6
DOI
EstadoPublished - 16 abr 1999

Huella dactilar

Electronic structure
electronic structure
Point groups
Electronegativity
Angular momentum
Molecular orbitals
Ground state
softness
self consistent fields
molecular orbitals
angular momentum
ground state
symmetry

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Arratia-Pérez, Ramiro ; Hernández-Acevedo, Lucía. / Relativistic electronic structure of an icosahedral Au12Pd cluster. En: Chemical Physics Letters. 1999 ; Vol. 303, N.º 5-6. pp. 641-648.
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Relativistic electronic structure of an icosahedral Au12Pd cluster. / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía.

En: Chemical Physics Letters, Vol. 303, N.º 5-6, 16.04.1999, p. 641-648.

Resultado de la investigación: Article

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AU - Hernández-Acevedo, Lucía

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