Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the &quot;ferric star&quot; single molecule magnet

Takacs, A.; Neumann, M.; Saalfrank, R. W.; Scheurer, A.; Kuepper, K.; Sperner, S.; Prince, K. C.; Postnikov, A.

doi:10.1063/1.2155340

Journal Article

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

Takacs, A. ; Neumann, M. ; Postnikov, A.FZJ* ; Kuepper, K. ; Scheurer, A. ; Sperner, S. ; Saalfrank, R. W. ; Prince, K. C.

2006
American Institute of Physics Melville, NY

The journal of chemical physics 124, 044503 (2006) [10.1063/1.2155340]

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Please use a persistent id in citations: http://hdl.handle.net/2128/19085 doi:10.1063/1.2155340

Abstract: The electronic structure of the single molecule magnet system {M[Fe(L(1))(2)](3)}4CHCl(3) [M=Fe,Cr;L(1)=CH(3)N(CH(2)CH(2)O)(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=52 per iron atom, giving a high-spin state molecule with a total S=5 effective spin for the case of M=Fe.

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