Millennium Nucleus
Molecular Engineering for Catalysis and Biosensors

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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
Alvaro Muņoz-Castro, Dayan Paez-Hernandez, Ramiro Arratia-Perez
Chem. Phys. Lett. 2017, in press
DOI:   10.1016/j.cplett.2017.02.054
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.