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000034887 0247_ $$2DOI$$a10.1016/j.jpcs.2003.11.025
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000034887 084__ $$2WoS$$aChemistry, Multidisciplinary
000034887 084__ $$2WoS$$aPhysics, Condensed Matter
000034887 1001_ $$0P:(DE-HGF)0$$aPostnikov, A. V.$$b0
000034887 245__ $$aElectron spectroscopy and density-functional study of 'ferric wheel' molecules
000034887 260__ $$aNew York, NY [u.a.]$$bElsevier$$c2004
000034887 300__ $$a813 - 817
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000034887 440_0 $$011261$$aJournal of Physics and Chemistry of Solids$$v65$$x0022-3697$$y4
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000034887 520__ $$aThe Li-centered 'ferric wheel' molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron and soft X-ray emission spectroscopy, having calculated in parallel the electronic structure of a single 'ferric wheel' molecule from first-principles by tools of the density-functional theory, using, specifically, the SIESTA method. The Fe local moments were found to be 4mu(B), irrespective of their mutual orientation. Neighbouring atoms, primarily oxygen, exhibit a noticeable magnetic polarization, yielding effective spin S = 5/2 per iron atom, that can get inverted as a 'rigid' one in magnetic transitions. Corresponding energy preferences can be mapped onto the Heisenberg model with effective exchange parameter J of about -80 K. (C) 2003 Elsevier Ltd. All rights reserved.
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000034887 65320 $$2Author$$aab initio calculations
000034887 7001_ $$0P:(DE-HGF)0$$aChiuzbaian, S. G.$$b1
000034887 7001_ $$0P:(DE-HGF)0$$aNeumann, M.$$b2
000034887 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$uFZJ
000034887 773__ $$0PERI:(DE-600)1491914-x$$a10.1016/j.jpcs.2003.11.025$$gVol. 65, p. 813 - 817$$p813 - 817$$q65<813 - 817$$tJournal of physics and chemistry of solids$$v65$$x0022-3697$$y2004
000034887 8567_ $$uhttp://dx.doi.org/10.1016/j.jpcs.2003.11.025
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