%0 Journal Article
%A Takacs, A.
%A Neumann, M.
%A Postnikov, A.
%A Kuepper, K.
%A Scheurer, A.
%A Sperner, S.
%A Saalfrank, R. W.
%A Prince, K. C.
%T Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet
%J The journal of chemical physics
%V 124
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M PreJuSER-57922
%P 044503
%D 2006
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:16460181
%U <Go to ISI:>//WOS:000234979300040
%R 10.1063/1.2155340
%U https://juser.fz-juelich.de/record/57922