The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), 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 4 mu_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.
@article{arxiv.cond-mat/0306430,
title = {Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules},
author = {A. V. Postnikov and S. G. Chiuzbaian and M. Neumann and S. Bluegel},
journal= {arXiv preprint arXiv:cond-mat/0306430},
year = {2009}
}
Comments
8 pages with 3 embedded postscript figures; uses elsart.cls; contribution at the E-MRS 2003 Spring Meeting (Strasbourg, June 2003)