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000057922 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000057922 1001_ $$0P:(DE-HGF)0$$aTakacs, A.$$b0
000057922 245__ $$aElectronic structure study by means of x-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet
000057922 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2006
000057922 300__ $$a044503
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000057922 440_0 $$03145$$aJournal of Chemical Physics$$v124$$x0021-9606
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000057922 520__ $$aThe electronic structure of the single molecule magnet system {M[Fe(L(1))(2)](3)}4CHCl(3) [M=Fe,Cr;L(1)=CH(3)N(CH(2)CH(2)O)(2) (2-)] has been studied using x-ray photoelectron spectroscopy, x-ray-absorption spectroscopy, soft-x-ray emission spectroscopy, as well as theoretical density-functional-based methods. There is a good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 and 30 eV. Both theory and experiments show that the top of the valence band is dominated by the hybridization between Fe 3d and O 2p bands. From the shape of the Fe 2p spectra it is argued that Fe in the molecule is most likely in the 2+ charge state. Its neighboring atoms (O,N) exhibit a magnetic polarization yielding effective spin S=52 per iron atom, giving a high-spin state molecule with a total S=5 effective spin for the case of M=Fe.
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000057922 7001_ $$0P:(DE-HGF)0$$aNeumann, M.$$b1
000057922 7001_ $$0P:(DE-Juel1)VDB46836$$aPostnikov, A.$$b2$$uFZJ
000057922 7001_ $$0P:(DE-HGF)0$$aKuepper, K.$$b3
000057922 7001_ $$0P:(DE-HGF)0$$aScheurer, A.$$b4
000057922 7001_ $$0P:(DE-HGF)0$$aSperner, S.$$b5
000057922 7001_ $$0P:(DE-HGF)0$$aSaalfrank, R. W.$$b6
000057922 7001_ $$0P:(DE-HGF)0$$aPrince, K. C.$$b7
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000057922 8567_ $$uhttp://dx.doi.org/10.1063/1.2155340
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