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 original | English |
|---|---|
| Páginas (desde-hasta) | 8428-8433 |
| Número de páginas | 6 |
| Publicación | Physical Chemistry Chemical Physics |
| Volumen | 21 |
| N.º | 16 |
| DOI | |
| Estado | Published - 28 abr 2019 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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 -