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Journal Article

Infrared Spectroscopy and Binding Geometries of Oxygen Atoms Bound to Cationic Tantalum Clusters

MPS-Authors
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Fielicke,  André
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Gruene,  Philipp
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Haertelt,  Marko
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Harding,  Daniel
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Citation

Fielicke, A., Gruene, P., Haertelt, M., Harding, D., & Meijer, G. (2010). Infrared Spectroscopy and Binding Geometries of Oxygen Atoms Bound to Cationic Tantalum Clusters. Journal of Physical Chemistry A, 114(36), 9755-9761. doi:10.1021/jp102084n.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-F59D-2
Abstract
The binding of isolated oxygen atoms to small tantalum clusters is investigated using vibrational spectroscopy. Infrared spectra of TanO⁺ 0;1;2 (n=6–11) are reported in the range of 90–1100 cm -1,comprising both the internal cluster modes and the adatom’s vibrations. The vibrational spectra are compared to the results of DFT calculations for n=6–8, which show that the oxygen atoms bind preferentially as 2-fold bridging adatoms. Addition of one or two O atoms induces only minor distortions of the underlying metal cluster core.