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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

dc.contributor.authorGam F.
dc.contributor.authorArratia-Perez R.
dc.contributor.authorKahlal S.
dc.contributor.authorSaillard J.-Y.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:18:52Z
dc.date.available2020-09-02T22:18:52Z
dc.date.issued2019
dc.identifier10.1002/qua.25827
dc.identifier.citation119, 6, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4648
dc.descriptionAttempts to expand the versatility of well defined clusters are a relevant issue in the design of building blocks for functional nanostructures. Here, we investigate the plausible formation of related structures from the emblematic highly symmetrical 18-e [W@Au 12 ] cluster. The calculated [W@Au 12 Pt n ] series, with n = 0, 1, 2, 3, and 4, show cohesion energies, HOMO-LUMO gap, adiabatic electron affinities (AEAs) and adiabatic ionization potentials (AIPs), indicating a relative stability to the parent cluster [W@Au 12 ] experimentally characterized, where clusters with n = 1 and n = 4 are suggested as the most stable with respect to oxidation. The resulting symmetry lowering away from the high icosahedral symmetry upon adding Pt atoms induces a sizable splitting of the frontiers shells, which in turn effectively modify the properties of the calculated clusters, as observed from calculated optical properties. The estimated absorption spectra show an interesting broadening effect of the absorption peaks, which appears as a useful approach for further design of broad black absorbers, which are able to absorb light in a wider range, with potential capabilities to enhance the efficiency of thin film solar cells and photocatalysis processes, among other applications. © 2018 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectendohedral
dc.subjectgold
dc.subjectheteroatomic
dc.subjectplatinum
dc.subjectsuperatoms
dc.subjectDesign for testability
dc.subjectGold
dc.subjectIonization potential
dc.subjectPlatinum
dc.subjectSemiconductor doping
dc.subjectSolar absorbers
dc.subjectStructural design
dc.subjectThin film solar cells
dc.subjectAdiabatic electron affinity
dc.subjectAdiabatic ionization potential
dc.subjectCalculated optical properties
dc.subjectElectronic and optical properties
dc.subjectEndohedrals
dc.subjectFunctional nanostructures
dc.subjectheteroatomic
dc.subjectSuperatoms
dc.subjectOptical properties
dc.titleSymmetry 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
dc.typeArticle


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