A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster

Alvaro Muñoz-Castro

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

2 Citas (Scopus)

Resumen

The role of the spin-orbit coupling in Au38(SR)24, as a representative case for a superatomic molecules is studied to offer a complete view of the relativistic effect in heavy elements clusters. Its Au23 9+ core can be described in as an analog to a diatomic molecule, such as F2, allowing the electronic structure to be depicted in terms of the D∞h point group. First, we showed the electronic structure under the spin-orbit framework using total angular momentum representations (j = ℓ ± s; spinors), which allows us to characterize the expected splitting of certain levels derived from the cluster core. Accordingly, the optical properties are evaluated under spin-orbit coupling regime, revealing differences in the low-energy region of the absorption spectrum. Lastly, the variation of electron affinity (EA) and ionization potential (IP) properties is evaluated. This reveals characteristic consequences of the inclusion of spin-orbit coupling in Au38(SR)24, as a bridge to larger thiolate-protected gold clusters.

Idioma originalInglés
Número de artículoe25508
PublicaciónInternational Journal of Quantum Chemistry
Volumen118
N.º6
DOI
EstadoPublicada - 15 mar 2018
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Física de la materia condensada
  • Química física y teórica

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