%0 Journal Article
%A Postnikov, A. V.
%A Chiuzbaian, S. G.
%A Neumann, M.
%A Blügel, S.
%T Electron spectroscopy and density-functional study of 'ferric wheel' molecules
%J Journal of physics and chemistry of solids
%V 65
%@ 0022-3697
%C New York, NY [u.a.]
%I Elsevier
%M PreJuSER-34887
%P 813 - 817
%D 2004
%Z Record converted from VDB: 12.11.2012
%X The 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000189219700025
%R 10.1016/j.jpcs.2003.11.025
%U https://juser.fz-juelich.de/record/34887