Title: Far-Infrared Spectra of Yttrium-Doped Gold Clusters AunY (n=1-9)
Authors: Lin, Ling ×
Claes, Pieterjan
Gruene, Philipp
Meijer, Gerard
Fielicke, Andre
Nguyen, Minh Tho
Lievens, Peter #
Issue Date: Jun-2010
Publisher: Wiley-VCH
Series Title: ChemPhysChem vol:11 issue:9 pages:1932-1943
Abstract: The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters AunY (n = 1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the AunY cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the AunY clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au4Y and Au9Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.
ISSN: 1439-4235
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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