Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules

Details Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules

2003-06-17

arxiv.org/abs/cond-mat/0306430v1

J. Phys. Chem. Solids 65(4), p.813-817 (2004)

Physics

Condensed Matter

Materials Science

8 pages with 3 embedded postscript figures; uses elsart.cls; contribution at the E-MRS 2003 Spring Meeting (Strasbourg, June 2

Scientific paper

10.1016/j.jpcs.2003.11.025

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.

Affiliated with

Also associated with

No associations

Rating

Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-265198