Icosahedral WAu12: A Predicted Closed-Shell Species, Stabilized by Aurophilic Attraction and Relativity and in Accord with the 18-Electron Rule

A new class of molecules, WAu12 (see picture) and its isoelectronic analogues, has been proposed and theoretically studied. The calculated radial WAu distance is unusually short, 268 pm at the best level of theory. The frontier orbitals, both HOMO and LUMO, have fivefold degenerate hg symmetry. The...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2002-06, Vol.41 (12), p.2174-2176
Main Authors: Pyykkö, Pekka, Runeberg, Nino
Format: Article
Language:English
Subjects:
cluster compounds
Computer Simulation
Electrons
Fullerenes - chemistry
gold
Gold - chemistry
icosahedral symmetry
nanostructures
Nanostructures - chemistry
tungsten
Tungsten - chemistry
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Summary:A new class of molecules, WAu12 (see picture) and its isoelectronic analogues, has been proposed and theoretically studied. The calculated radial WAu distance is unusually short, 268 pm at the best level of theory. The frontier orbitals, both HOMO and LUMO, have fivefold degenerate hg symmetry. The gap between them approaches 3 eV. Possible applications of these isoelectronic clusters are discussed.
ISSN:1433-7851
1521-3773
DOI:10.1002/1521-3773(20020617)41:12<2174::AID-ANIE2174>3.0.CO;2-8