A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au38(SR)24 cluster
MetadataShow full item record
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.
Showing items related by title, author, creator and subject.
Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au 12 Pt n (n = 0-4) superatomic clusters from relativistic DFT calculations (2020) Gam F.; Arratia-Perez R.; Kahlal S.; Saillard J.-Y.; Muñoz-Castro A. (John Wiley and Sons Inc., 2019)
On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations (2020) Muñoz-Castro A.; King R.B. (John Wiley and Sons Inc., 2017)
Nature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations (2020) Quintana C.G.; Ocayo F.; Guajardo Maturana R.; Hurtado J.J.; Muñoz-Castro A. (John Wiley and Sons Inc., 2020)