Electronic structure study by means of X-ray spectroscopy and theoretical calculations of the 'ferric star' single molecule magnet
| Autor: | Kevin C. Prince, Andreas Scheurer, A. F. Takacs, Andrei Postnikov, Rolf W. Saalfrank, Manfred Neumann, Karsten Kuepper, Stefan Sperner |
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| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
X-ray spectroscopy
Condensed Matter - Materials Science Materials science Spin states Absorption spectroscopy 33.20.Rm Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Physics and Astronomy Electronic structure 75.50.Xx [PACS numbers] Molecular physics X-ray photoelectron spectroscopy ddc:540 Atom Single-molecule magnet Emission spectrum Physical and Theoretical Chemistry 33.60.Fy 31.15.Ar |
| Zdroj: | Journal of Chemical Physics 124(2006)4, 044503 The journal of chemical physics 124, 044503 (2006). doi:10.1063/1.2155340 |
| DOI: | 10.1063/1.2155340 |
| Popis: | The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and density functional calculations. There is good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 eV 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 polarisation yielding effective spin S=5/2 per iron atom, giving a high spin state molecule with a total S=5 effective spin for the case of M = Fe. Fig.2 replaced as it will appear in J. Chem. Phys |
| Databáze: | OpenAIRE |
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