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Issue 16, 2019
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Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20

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Abstract

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.

Graphical abstract: Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20

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Publication details

The article was received on 01 Feb 2019, accepted on 18 Mar 2019 and first published on 18 Mar 2019


Article type: Paper
DOI: 10.1039/C9CP00639G
Phys. Chem. Chem. Phys., 2019,21, 8428-8433

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    Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au20

    F. Gam, R. Arratia-Perez, S. Kahlal, J. Saillard and A. Muñoz-Castro, Phys. Chem. Chem. Phys., 2019, 21, 8428
    DOI: 10.1039/C9CP00639G

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