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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.accessioned2020-09-02T22:18:50Z
dc.date.available2020-09-02T22:18:50Z
dc.date.issued2019
dc.identifier10.1039/c9cp00639g
dc.identifier.citation21, 16, 8428-8433
dc.identifier.issn14639076
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4637
dc.descriptionDFT calculations were carried out on a series of tetrahedral 16-atom superatomic clusters having 20 or 18 jellium electrons (je) and structurally related to Au20, namely, [M16]4-/2- (M = Cu, Ag, and Au) and [M4′M12′′]0/2+ (M′ = Zn, Cd, Hg; M′′ = Cu, Ag, Au). While the bare homonuclear 20-je species required further stabilization to be isolated, their 18-je counterparts exhibited better stability. Lowering the electron count led to structural modification from a compact structure (20-je) to a hollow sphere (18-je). Such a change could be potentially controlled by tuning redox properties. Among the 20-je heteronuclear [M4′M12′′] neutral series, [Zn4Au12] appeared to meet the best stability criteria, but their 18-je relatives [M4′M12′′]+, in particular [Zn4Cu12]2+ and [Cd4Au12]2+, offered better opportunities for obtaining stable species. Such species exhibit the smallest models for the M(111) surface of fcc metals, which expose designing rules towards novel high-dopant-ratio clusters as building blocks of nanostructured materials. © the Owner Societies.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titlePotential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20
dc.typeArticle


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