title: Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet.
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.
authors.affiliation: Universität Osnabrück-Fachbereich Physik, D-49069 Osnabrück, Germany. altakacs@uni-osnabrueck.de
authors.forename: A F
authors.initials: AF
authors.lastname: Takács
authors.forename: M
authors.initials: M
authors.lastname: Neumann
authors.forename: A V
authors.initials: AV
authors.lastname: Postnikov
authors.forename: K
authors.initials: K
authors.lastname: Kuepper
authors.forename: A
authors.initials: A
authors.lastname: Scheurer
authors.forename: S
authors.initials: S
authors.lastname: Sperner
authors.forename: R W
authors.initials: RW
authors.lastname: Saalfrank
authors.forename: K C
authors.initials: KC
authors.lastname: Prince