The structure of Au6Y+ in the gas phase

Literature Information

Publication Date 2010-09-20
DOI 10.1039/C0CP00911C
Impact Factor 3.676
Authors

Torsten Wende, Risshu Bergmann, Gabriele Santambrogio, Gerard Meijer, Knut R. Asmis


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Abstract

The geometric and electronic structure of the Au6Y+ cation is studied by gas phase vibrational spectroscopy combined with density functional theory calculations. The infrared photodissociation spectrum of Au6Y+·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 C3v geometry. The 3D structure of Au6Y+ is considerably different from those previously found for both the neutral Au6Y (quasi-planar circular geometry) and the anionic Au6Y− (planar D6h symmetry). The different geometries are related to different electronic structures in agreement with 2D and 3D phenomenological shell models for metal clusters.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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