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

dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorPaez-Hernandez D.
dc.contributor.authorArratia-Perez R.
dc.date.accessioned2020-09-02T22:24:11Z
dc.date.available2020-09-02T22:24:11Z
dc.date.issued2017
dc.identifier10.1016/j.cplett.2017.02.054
dc.identifier.citation683, , 404-407
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5530
dc.descriptionThe 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. © 2017 Elsevier B.V.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectCoinage metal
dc.subjectGold
dc.subjectRelativistic
dc.subjectSpin-orbit
dc.subjectSuperatoms
dc.subjectConformations
dc.subjectGold
dc.subjectIsomerization
dc.subjectIsomers
dc.subjectCoinage metals
dc.subjectIsomerization barriers
dc.subjectRelativistic
dc.subjectSmall gold clusters
dc.subjectSpin orbits
dc.subjectSpin-orbit couplings
dc.subjectSuperatomic configurations
dc.subjectSuperatoms
dc.subjectGold compounds
dc.titleSpin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods
dc.typeArticle


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