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Issue 42, 2010
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The structure of Au6Y+ in the gas phase

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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.

Graphical abstract: The structure of Au6Y+ in the gas phase

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Article information

17 Jun 2010
20 Aug 2010
First published
20 Sep 2010

Phys. Chem. Chem. Phys., 2010,12, 13907-13913
Article type

The structure of Au6Y+ in the gas phase

L. Lin, P. Claes, T. Höltzl, E. Janssens, T. Wende, R. Bergmann, G. Santambrogio, G. Meijer, K. R. Asmis, M. T. Nguyen and P. Lievens, Phys. Chem. Chem. Phys., 2010, 12, 13907
DOI: 10.1039/C0CP00911C

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