title: The structure of Au(6)Y(+) in the gas phase.
abstract: The geometric and electronic structure of the Au(6)Y(+) cation is studied by gas phase vibrational spectroscopy combined with density functional theory calculations. The infrared photodissociation spectrum of Au(6)Y(+)·Ne is measured in the 95-225 cm(-1) energy range and exhibits two characteristic absorption bands at 181 cm(-1) and 121 cm(-1). Based on DFT/BP86 quantum chemical calculations, the infrared spectrum is assigned to the lowest energy species found, an eclipsed C(3v) geometry. The 3D structure of Au(6)Y(+) is considerably different from those previously found for both the neutral Au(6)Y (quasi-planar circular geometry) and the anionic Au(6)Y(-) (planar D(6h) symmetry). The different geometries are related to different electronic structures in agreement with 2D and 3D phenomenological shell models for metal clusters.
authors.affiliation: Department of Chemistry, Katholieke Universiteit Leuven, B-3001 Leuven, Belgium.
authors.forename: Ling
authors.initials: L
authors.lastname: Lin
authors.forename: Pieterjan
authors.initials: P
authors.lastname: Claes
authors.forename: Tibor
authors.initials: T
authors.lastname: Höltzl
authors.forename: Ewald
authors.initials: E
authors.lastname: Janssens
authors.forename: Torsten
authors.initials: T
authors.lastname: Wende
authors.forename: Risshu
authors.initials: R
authors.lastname: Bergmann
authors.forename: Gabriele
authors.initials: G
authors.lastname: Santambrogio
authors.forename: Gerard
authors.initials: G
authors.lastname: Meijer
authors.forename: Knut R
authors.initials: KR
authors.lastname: Asmis
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen
authors.forename: Peter
authors.initials: P
authors.lastname: Lievens