TY  - JOUR
AU  - Takacs, A.
AU  - Neumann, M.
AU  - Postnikov, A.
AU  - Kuepper, K.
AU  - Scheurer, A.
AU  - Sperner, S.
AU  - Saalfrank, R. W.
AU  - Prince, K. C.
TI  - Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet
JO  - The journal of chemical physics
VL  - 124
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - PreJuSER-57922
SP  - 044503
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:16460181
UR  - <Go to ISI:>//WOS:000234979300040
DO  - DOI:10.1063/1.2155340
UR  - https://juser.fz-juelich.de/record/57922
ER  -