title: Jahn-Teller Instability of Icosahedral [W@Au12](.).
abstract: The anionic state of the icosahedral W@Au12 cluster offers a rare example of a Jahn-Teller (JT) instability in an icosahedral fourfold degenerate Γ8 spinor level. The JT energy splittings of the ground Γ8 and excited sixfold degenerate Γ9 splittings in the vicinity of the degeneracy point are calculated with relativistic density functional theory. The results are very well explained by a first-order coupling model, based on the orbital instability of the spherical d-shell of the cluster. In addition the pentagonal JT minimum has been determined. It presents a remarkable example of an auro-sandwich type compound.
authors.affiliation: Department of Molecular Engineering, Graduate School of Engineering and Unit of Elements Strategy Initiative for Catalysts & Batteries, Kyoto University , Nishikyo-ku, Kyoto 615-8510, Japan.
authors.forename: Tohru
authors.initials: T
authors.lastname: Sato
authors.affiliation: Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, Katholieke Universiteit Leuven , Celestijnenlaan 200F, B-3001 Heverlee, Belgium.
authors.forename: Erwin
authors.initials: E
authors.lastname: Lijnen
authors.affiliation: Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, Katholieke Universiteit Leuven , Celestijnenlaan 200F, B-3001 Heverlee, Belgium.
authors.forename: Arnout
authors.initials: A
authors.lastname: Ceulemans