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Issue 46, 2006
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A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping

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Abstract

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.

Graphical abstract: A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping

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Publication details

The article was received on 24 Aug 2006, accepted on 06 Oct 2006 and first published on 18 Oct 2006


Article type: Communication
DOI: 10.1039/B612221C
Phys. Chem. Chem. Phys., 2006,8, 5407-5411

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    A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping

    M. Walter and H. Häkkinen, Phys. Chem. Chem. Phys., 2006, 8, 5407
    DOI: 10.1039/B612221C

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