Electronic and magnetic properties of a hexanuclear ferric wheel

Details Electronic and magnetic properties of a hexanuclear ferric wheel Electronic and magnetic properties of a hexanuclear ferric wheel

2005-06-20

arxiv.org/abs/cond-mat/0506486v1

Eur. Phys. J. B 44, 209-215 (2005)

Physics

Condensed Matter

Other Condensed Matter

10 pages, 5 figures

Scientific paper

10.1140/epjb/e2005-00116-5

The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic exchange coupling is at the level of the B3LYP hybrid functional. Surprisingly, the Hartree-Fock approximation gives the wrong sign for the exchange coupling. The local density approximation and the gradient corrected functional PBE strongly overestimate the exchange coupling due to the too large delocalization of the d-orbitals. These findings are supported by results from the Mulliken population analysis for the magnetic moments and the charge on the individual atoms.

Affiliated with

Also associated with

No associations

Rating

Electronic and magnetic properties of a hexanuclear ferric wheel 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 Electronic and magnetic properties of a hexanuclear ferric wheel, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic and magnetic properties of a hexanuclear ferric wheel will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-103863