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dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:24:07Z
dc.date.available2020-09-02T22:24:07Z
dc.date.issued2018
dc.identifier10.1002/qua.25508
dc.identifier.citation118, 6, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5501
dc.descriptionThe role of the spin-orbit coupling in Au38(SR)24, as a representative case for a superatomic molecules is studied to offer a complete view of the relativistic effect in heavy elements clusters. Its Au23 9+ core can be described in as an analog to a diatomic molecule, such as F2, allowing the electronic structure to be depicted in terms of the D∞h point group. First, we showed the electronic structure under the spin-orbit framework using total angular momentum representations (j = ℓ ± s; spinors), which allows us to characterize the expected splitting of certain levels derived from the cluster core. Accordingly, the optical properties are evaluated under spin-orbit coupling regime, revealing differences in the low-energy region of the absorption spectrum. Lastly, the variation of electron affinity (EA) and ionization potential (IP) properties is evaluated. This reveals characteristic consequences of the inclusion of spin-orbit coupling in Au38(SR)24, as a bridge to larger thiolate-protected gold clusters. © 2017 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectdouble-groups
dc.subjectgold clusters
dc.subjectrelativistic
dc.subjectspin-orbit
dc.subjectsuperatoms
dc.subjectAbsorption spectroscopy
dc.subjectChemical elements
dc.subjectElectron affinity
dc.subjectElectronic properties
dc.subjectElectronic structure
dc.subjectGold
dc.subjectIonization potential
dc.subjectMolecules
dc.subjectDouble groups
dc.subjectGold clusters
dc.subjectrelativistic
dc.subjectSpin orbits
dc.subjectSuperatoms
dc.subjectOptical properties
dc.titleA superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster
dc.typeArticle


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