A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping (2006)
Walter, M., & Häkkinen, H. (2006). A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping. Physical Chemistry Chemical Physics, 8(46), 5407-5411. https://doi.org/10.1039/B612221C
JYU-tekijät tai -toimittajat
Julkaisun tiedot
Julkaisun kaikki tekijät tai toimittajat: Walter, Michael; Häkkinen, Hannu
Lehti tai sarja: Physical Chemistry Chemical Physics
ISSN: 1463-9076
eISSN: 1463-9084
Julkaisuvuosi: 2006
Volyymi: 8
Lehden numero: 46
Artikkelin sivunumerot: 5407-5411
Kustantaja: Royal Society of Chemistry
Julkaisumaa: Britannia
Julkaisun kieli: englanti
DOI: https://doi.org/10.1039/B612221C
Julkaisun avoin saatavuus: Ei avoin
Julkaisukanavan avoin saatavuus:
Tiivistelmä
We show, via density functional theory calculations, that dianionic Au162− cluster has a stable, hollow, Td symmetric cage structure, stabilized by 18 delocalized valence electrons. The cage maintains its robust geometry, with a minor Jahn–Teller deformation, over several charge states (q = −1,0,+1), forming spin doublet, triplet and quadruplet states according to the Hund’s rules. Endohedral doping of the Au16 cage by Al or Si yields a geometrically robust, tuneable oxidation and reduction agent. Si@Au16 is a magic species with 20 delocalized electrons. We calculate a significant binding energy for the anionic Si@Au16/O2− complex and show that the adsorbed O2 is activated to a superoxo-species, a result which is at variance with the experimentally well-documented inertness of Au16− anion towards oxygen uptake.
YSO-asiasanat: nanorakenteet; fysikaalinen kemia
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