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: Article

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

Huella dactilar

Coinage
metal clusters
apexes
Metals
Electrons
electrons
Stability criteria
Nanostructured materials
Discrete Fourier transforms
hollow
Stabilization
Tuning
stabilization
tuning
Doping (additives)

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Gam, Franck ; Arratia-Perez, Ramiro ; Kahlal, Samia ; Saillard, Jean Yves ; Muñoz-Castro, Alvaro. / Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au 20. En: Physical Chemistry Chemical Physics. 2019 ; Vol. 21, N.º 16. pp. 8428-8433.
@article{b56fc2b0906949e88635bd3436430974,
title = "Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au 20",
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 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.",
author = "Franck Gam and Ramiro Arratia-Perez and Samia Kahlal and Saillard, {Jean Yves} and Alvaro Mu{\~n}oz-Castro",
year = "2019",
month = "4",
day = "28",
doi = "10.1039/c9cp00639g",
language = "English",
volume = "21",
pages = "8428--8433",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "16",

}

Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au 20. / Gam, Franck; Arratia-Perez, Ramiro; Kahlal, Samia; Saillard, Jean Yves; Muñoz-Castro, Alvaro.

En: Physical Chemistry Chemical Physics, Vol. 21, N.º 16, 28.04.2019, p. 8428-8433.

Resultado de la investigación: Article

TY - JOUR

T1 - Potential to stabilize 16-vertex tetrahedral coinage-metal cluster architectures related to Au 20

AU - Gam, Franck

AU - Arratia-Perez, Ramiro

AU - Kahlal, Samia

AU - Saillard, Jean Yves

AU - Muñoz-Castro, Alvaro

PY - 2019/4/28

Y1 - 2019/4/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85064980684&partnerID=8YFLogxK

U2 - 10.1039/c9cp00639g

DO - 10.1039/c9cp00639g

M3 - Article

C2 - 30945710

AN - SCOPUS:85064980684

VL - 21

SP - 8428

EP - 8433

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 16

ER -