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Status: 
| Verfasst von: | Muñoz-Castro, Alvaro |
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| | Paez-Hernandez, Dayan |
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| | Arratia-Perez, Ramiro |
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| Titel: | 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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| Verlag: | Elsevier B.V |
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| Jahr: | 2017 |
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| Inhalt: | Spin-orbit coupling causes a more favorable isomerization barrier in small gold clusters.
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•Four-component relativistic calculations on the isomerization energy of small gold clusters.•Spin-Orbit coupling split the superatomic 1P shell.•Spin-Orbit coupling influence a closed-shell electronic configuration for the open-shell [Au6]2+ cluster.•Further stabilization of the isomerization barrier is obtained by including a fully relativistic treatment.•Lighter counterparts exhibits strong differences in relation to [Au6]2+, owing to the role of relativistic effects.
The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2h isomer in 31.5kcal/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 14.7kcal/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. |
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| ISSN: | 0009-2614 |
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| Titel Quelle: | Chemical physics letters |
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| Jahr Quelle: | 2017 |
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| Band/Heft Quelle: | 683, S. 404-407 |
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| DOI: | doi:10.1016/j.cplett.2017.02.054 |
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| URL: | http://www.ub.uni-heidelberg.de/cgi-bin/edok?dok=https%3A%2F%2Ffanyv88.com%3A443%2Fhttps%2Fdx.doi.org%2F10.1016%2Fj.cplett.2017.02.054 |
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| | DOI: https://doi.org/10.1016/j.cplett.2017.02.054 |
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| Sprache: | English |
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| Sach-SW: | Coinage metal |
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| | Gold |
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| | Relativistic |
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| | Spin-orbit |
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| | Superatoms |
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| Verknüpfungen: | → Sammelwerk |
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