TY  - JOUR
AU  - Postnikov, A. V.
AU  - Chiuzbaian, S. G.
AU  - Neumann, M.
AU  - Blügel, S.
TI  - Electron spectroscopy and density-functional study of 'ferric wheel' molecules
JO  - Journal of physics and chemistry of solids
VL  - 65
SN  - 0022-3697
CY  - New York, NY [u.a.]
PB  - Elsevier
M1  - PreJuSER-34887
SP  - 813 - 817
PY  - 2004
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000189219700025
DO  - DOI:10.1016/j.jpcs.2003.11.025
UR  - https://juser.fz-juelich.de/record/34887
ER  -