Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods

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5 Citas (Scopus)

Resumen

The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/221p1/22 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.

Idioma originalInglés
Páginas (desde-hasta)404-407
Número de páginas4
PublicaciónChemical Physics Letters
Volumen683
DOI
EstadoPublicada - 1 sep 2017

Áreas temáticas de ASJC Scopus

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

Huella

Profundice en los temas de investigación de 'Spin-orbit effect into isomerization barrier of small gold Clusters. O<sub>h</sub> ↔ D<sub>2h</sub> Fluxionality of the Au<sub>6</sub><sup>2+</sup> cluster Investigated by relativistic methods'. En conjunto forman una huella única.

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