A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster

Muñoz-Castro A.

dc.contributor.author	Muñoz-Castro A.
dc.date.accessioned	2020-09-02T22:24:07Z
dc.date.available	2020-09-02T22:24:07Z
dc.date.issued	2018
dc.identifier	10.1002/qua.25508
dc.identifier.citation	118, 6, -
dc.identifier.issn	00207608
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5501
dc.description	The 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.iso	en
dc.publisher	John Wiley and Sons Inc.
dc.subject	double-groups
dc.subject	gold clusters
dc.subject	relativistic
dc.subject	spin-orbit
dc.subject	superatoms
dc.subject	Absorption spectroscopy
dc.subject	Chemical elements
dc.subject	Electron affinity
dc.subject	Electronic properties
dc.subject	Electronic structure
dc.subject	Gold
dc.subject	Ionization potential
dc.subject	Molecules
dc.subject	Double groups
dc.subject	Gold clusters
dc.subject	relativistic
dc.subject	Spin orbits
dc.subject	Superatoms
dc.subject	Optical properties
dc.title	A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster
dc.type	Article

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A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster

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