Relativistic electronic structure of an icosahedral Au12Pd cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Contribución a una revistaArtículo

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

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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