Calculated paramagnetic properties of the acute GaAs2 and obtuse Ga2As clusters

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo, Boris Weiss-López

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

9 Citas (Scopus)

Resumen

Dirac molecular orbital calculations are reported for the bent (C2v) gallium arsenide GaAs2 and Ga2As clusters. The calculated clusters electronegativity (χ) and the calculated highest-occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap suggest that GaAs2 should be softer and more reactive than Ga2As. In GaAs2, the unpaired electron spin spend 33.8% of its time on the apical Ga atom and 33.1% of its time on each basal As atom. In Ga2As, the unpaired electron spin spend 69.4% of its time on the apical As atom and 15.3% of its time on each basal Ga atom. The calculations of the Zeeman (Δgi) interaction for both clusters suggest that Δg>Δg for GaAs2, while Δg>Δg for Ga2As. We also calculated the hyperfine interactions (Ahfi) of the 69Ga and 75As nuclei for both clusters, and we have made an approximate decomposition of the total relativistic hyperfine tensors into Fermi, spin-dipolar, and orbital contributions, allowing us to identify some interesting features of relativistic effects on hyperfine interactions. The orbital contributions of each nuclei are substantial, thus providing an important contribution to the overall hyperfine coupling constants.

Idioma originalInglés
Páginas (desde-hasta)10882-10887
Número de páginas6
PublicaciónJournal of Chemical Physics
Volumen110
N.º22
DOI
EstadoPublicada - 8 jun 1999

Áreas temáticas de ASJC Scopus

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

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