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Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

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Ratsch,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

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

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Behler,  Jörg
Theory, Fritz Haber Institute, Max Planck Society;

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Helden,  Gert von
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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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Ratsch, C., Fielicke, A., Kirilyuk, A., Behler, J., Helden, G. v., Meijer, G., et al. (2005). Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra. The Journal of Chemical Physics, 122, 124302-1-124302-15. doi:10.1063/1.1862621.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-0915-B
Abstract
The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3–15 atoms have been measured using infrared multiple photon dissociation of Vn+Ar-->Vn++Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures. In several cases, a unique atomic structure can be identified, while in other cases our calculations suggest the presence of multiple isomers.