Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au6 2+ cluster Investigated by relativistic methods

Research output: Contribution to journalArticle

5 Citations (Scopus)


The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2 h 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 1s1/2 21p1/2 2 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 ↔ D2 h 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.

Original languageEnglish
Pages (from-to)404-407
Number of pages4
JournalChemical Physics Letters
Publication statusPublished - 1 Sep 2017


  • Coinage metal
  • Gold
  • Relativistic
  • Spin-orbit
  • Superatoms

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of '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'. Together they form a unique fingerprint.

  • Cite this