Ferrimagnetic cagelike Fe4O6 cluster: Structure determination from infrared dissociation spectroscopy | |
Article | |
关键词: DENSITY-FUNCTIONAL CALCULATIONS; METAL-OXIDE CLUSTERS; ABLATED IRON ATOMS; TRANSITION-METAL; RAMAN-SPECTROSCOPY; OXYGEN MOLECULES; CATIONS; SPECTRA; | |
DOI : 10.1103/PhysRevB.82.020405 | |
来源: SCIE |
【 摘 要 】
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 FenOm+2+ --> FenOm++O-2 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.
【 授权许可】
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