Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the ``ferric star'' single molecule magnet
Autor(en): | Takacs, AF Neumann, M Postnikov, AV Kuepper, K Scheurer, A Sperner, S Saalfrank, RW Prince, KC |
Stichwörter: | Chemistry; Chemistry, Physical; CLUSTERS; OXIDES; PHOTOEMISSION; Physics; Physics, Atomic, Molecular & Chemical; SPECTRA | Erscheinungsdatum: | 2006 | Herausgeber: | AMER INST PHYSICS | Journal: | JOURNAL OF CHEMICAL PHYSICS | Volumen: | 124 | Ausgabe: | 4 | Zusammenfassung: | The electronic structure of the single molecule magnet system {M[Fe(L-1)(2)](3)}center dot 4CHCl(3) [M=Fe,Cr;L-1=CH3N(CH2CH2O)(2)(2-)] has been studied using x-ray photoelectron spectroscopy, x-ray-absorption spectroscopy, soft-x-ray emission spectroscopy, as well as theoretical density-functional-based methods. There is a good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 and 30 eV. Both theory and experiments show that the top of the valence band is dominated by the hybridization between Fe 3d and O 2p bands. From the shape of the Fe 2p spectra it is argued that Fe in the molecule is most likely in the 2+ charge state. Its neighboring atoms (O,N) exhibit a magnetic polarization yielding effective spin S=5/2 per iron atom, giving a high-spin state molecule with a total S=5 effective spin for the case of M=Fe. (c) 2006 American Institute of Physics. |
ISSN: | 00219606 | DOI: | 10.1063/1.2155340 |
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