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Electronic structure study by means of X-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet

Takács, A.; Neumann, M.; Postnikov, A. V.; Kuepper, K.; Scheurer, A.; Sperner, S.; Prince, K. C.; Saalfrank, R. W.
The electronic structure of the single molecule magnet system {M[Fe(L1)2]3}*4CHCl3, (M = Fe, Cr; L1 = 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 good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 eV 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 polarisation 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.
Keywords: PACS numbers: 75.50.Xx, 31.15.Ar, 33.20.Rm, 33.60.Fy

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Publ.-Id: 7656