Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au 20

Franck Gam, Ramiro Arratia-Perez, Samia Kahlal, Jean Yves Saillard, Alvaro Muñoz-Castro

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

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 Au 20 , namely, [M 16 ] 4-/2- (M = Cu, Ag, and Au) and [M 4 ′M 12 ′′] 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 [M 4 ′M 12 ′′] neutral series, [Zn 4 Au 12 ] appeared to meet the best stability criteria, but their 18-je relatives [M 4 ′M 12 ′′] + , in particular [Zn 4 Cu 12 ] 2+ and [Cd 4 Au 12 ] 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.

Idioma originalInglés
Páginas (desde-hasta)8428-8433
Número de páginas6
PublicaciónPhysical Chemistry Chemical Physics
Volumen21
N.º16
DOI
EstadoPublicada - 28 abr 2019

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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