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001     57922
005     20200423204509.0
024 7 _ |a pmid:16460181
|2 pmid
024 7 _ |a 10.1063/1.2155340
|2 DOI
024 7 _ |a WOS:000234979300040
|2 WOS
024 7 _ |a 2128/19085
|2 Handle
037 _ _ |a PreJuSER-57922
041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Physics, Atomic, Molecular & Chemical
100 1 _ |a Takacs, A.
|b 0
|0 P:(DE-HGF)0
245 _ _ |a Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet
260 _ _ |a Melville, NY
|b American Institute of Physics
|c 2006
300 _ _ |a 044503
336 7 _ |a Journal Article
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336 7 _ |a Output Types/Journal article
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336 7 _ |a Journal Article
|0 0
|2 EndNote
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
440 _ 0 |a Journal of Chemical Physics
|x 0021-9606
|0 3145
|v 124
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a 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.
536 _ _ |a Kondensierte Materie
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 7 |a J
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700 1 _ |a Neumann, M.
|b 1
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700 1 _ |a Postnikov, A.
|b 2
|u FZJ
|0 P:(DE-Juel1)VDB46836
700 1 _ |a Kuepper, K.
|b 3
|0 P:(DE-HGF)0
700 1 _ |a Scheurer, A.
|b 4
|0 P:(DE-HGF)0
700 1 _ |a Sperner, S.
|b 5
|0 P:(DE-HGF)0
700 1 _ |a Saalfrank, R. W.
|b 6
|0 P:(DE-HGF)0
700 1 _ |a Prince, K. C.
|b 7
|0 P:(DE-HGF)0
773 _ _ |a 10.1063/1.2155340
|g Vol. 124, p. 044503
|p 044503
|q 124<044503
|0 PERI:(DE-600)1473050-9
|t The @journal of chemical physics
|v 124
|y 2006
|x 0021-9606
856 7 _ |u http://dx.doi.org/10.1063/1.2155340
856 4 _ |u https://juser.fz-juelich.de/record/57922/files/0511522.pdf
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909 C O |o oai:juser.fz-juelich.de:57922
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913 1 _ |k P54
|v Kondensierte Materie
|l Kondensierte Materie
|b Materie
|z entfällt bis 2009
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914 1 _ |a Nachtrag
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915 _ _ |a OpenAccess
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915 _ _ |a JCR/ISI refereed
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920 1 _ |k IFF-TH-I
|l Theorie I
|d 31.12.2006
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