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Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20
dc.contributor.author | Gam F. | |
dc.contributor.author | Arratia-Perez R. | |
dc.contributor.author | Kahlal S. | |
dc.contributor.author | Saillard J.-Y. | |
dc.contributor.author | Muñoz-Castro A. | |
dc.date.accessioned | 2020-09-02T22:18:50Z | |
dc.date.available | 2020-09-02T22:18:50Z | |
dc.date.issued | 2019 | |
dc.identifier | 10.1039/c9cp00639g | |
dc.identifier.citation | 21, 16, 8428-8433 | |
dc.identifier.issn | 14639076 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/4637 | |
dc.description | DFT 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.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.title | Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20 | |
dc.type | Article |