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Icosahedral WAu12: A Predicted Closed-Shell Species, Stabilized by Aurophilic Attraction and Relativity and in Accord with the 18-Electron Rule This work was supported by The Academy of Finland. The computations were carried out at CSC, Espoo, Finland.
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2002
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Crystal StructureEngineeringComputational ChemistryChemistryElectronic StructureIcosahedral Wau12Biophysics18-Electron RulePhysicsAtomic PhysicsQuantum ChemistryCrystallographyCrystal Structure DesignFrontier OrbitalsAb-initio MethodIsoelectronic AnaloguesNatural SciencesApplied PhysicsPredicted Closed-shell SpeciesNew Class
A new class of molecules, WAu12 (see picture) and its isoelectronic analogues, has been proposed and theoretically studied. The calculated radial WAu 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.