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Journal Article

Ferrimagnetic cagelike Fe₄O₆ cluster: Structure determination from infrared dissociation spectroscopy

MPS-Authors
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Fielicke,  André
Molecular Physics, 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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e020405.pdf
(Publisher version), 216KB

FeO-clusters-accepted.pdf
(Preprint), 184KB

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Citation

Kirilyuk, A., Fielicke, A., Demyk, K., Helden, G. v., Meijer, G., & Rasing, T. (2010). Ferrimagnetic cagelike Fe₄O₆ cluster: Structure determination from infrared dissociation spectroscopy. Physical Review B, Rapid Comm., 82(2), 020405 -1-020405 -4. doi:10.1103/PhysRevB.82.020405.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-F53D-7
Abstract
Cationic iron-oxide clusters of several sizes and stoichiometries have been synthesized and studied isolated in the gas phase. Vibrational spectra of the clusters have been measured using resonant IR-induced dissociation of FenO m+2+ → FenOm+ + O2 in the 250 – 1250 cm−1 range. Density-functional theory was used to investigate the geometry and spin configuration of the representative Fe4O60/+ cluster. Its lowest-energy state was found to be an almost tetrahedral cagelike structure with a ferrimagnetic arrangement of spins, resulting in total cluster spin of S=5 for the neutral cluster. These results were confirmed for Fe4O6+ by the comparison of the calculated infrared spectrum to the experimentally obtained one.