Journal Article

PreJuSER-34887

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Electron spectroscopy and density-functional study of 'ferric wheel' molecules

Postnikov, A. V. ; Chiuzbaian, S. G. ; Neumann, M. ; Blügel, S.FZJ*

2004
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.jpcs.2003.11.025

Abstract: 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.

Keyword(s): J ; ab initio calculations (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2004

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