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

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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.

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

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Publication details

The article was received on 17 Jun 2010, accepted on 20 Aug 2010 and first published on 20 Sep 2010


Article type: Communication
DOI: 10.1039/C0CP00911C
Phys. Chem. Chem. Phys., 2010,12, 13907-13913

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    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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