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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.author | Muñoz-Castro A. | |
dc.contributor.author | Paez-Hernandez D. | |
dc.contributor.author | Arratia-Perez R. | |
dc.date.accessioned | 2020-09-02T22:24:11Z | |
dc.date.available | 2020-09-02T22:24:11Z | |
dc.date.issued | 2017 | |
dc.identifier | 10.1016/j.cplett.2017.02.054 | |
dc.identifier.citation | 683, , 404-407 | |
dc.identifier.issn | 00092614 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/5530 | |
dc.description | 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. © 2017 Elsevier B.V. | |
dc.language.iso | en | |
dc.publisher | Elsevier B.V. | |
dc.subject | Coinage metal | |
dc.subject | Gold | |
dc.subject | Relativistic | |
dc.subject | Spin-orbit | |
dc.subject | Superatoms | |
dc.subject | Conformations | |
dc.subject | Gold | |
dc.subject | Isomerization | |
dc.subject | Isomers | |
dc.subject | Coinage metals | |
dc.subject | Isomerization barriers | |
dc.subject | Relativistic | |
dc.subject | Small gold clusters | |
dc.subject | Spin orbits | |
dc.subject | Spin-orbit couplings | |
dc.subject | Superatomic configurations | |
dc.subject | Superatoms | |
dc.subject | Gold compounds | |
dc.title | Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods | |
dc.type | Article |