Transition metal dimers as potential molecular magnets: A challenge to computational chemistry

Physics – Atomic and Molecular Clusters

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

15 pages, 3 figures, J. Comput. Chemistry (accepted)

Scientific paper

Dimers are the smallest chemical objects that show magnetic anisotropy. We focus on 3$d$ and 4$d$ transition metal dimers that have magnetic ground states in most cases. Some of these magnetic dimers have a considerable barrier against re-orientation of their magnetization, the so-called magnetic anisotropy energy, MAE. The height of this barrier is important for technological applications, as it determines, e.g., the stability of information stored in magnetic memory devices. It can be estimated by means of relativistic density functional calculations. Our approach is based on a full-potential local-orbital method (FPLO) in a four-component Dirac-Kohn-Sham implementation. Orbital polarization corrections to the local density approximation are employed. They are discussed in the broader context of orbital dependent density functionals. Ground state properties (spin multiplicity, bond length, harmonic vibrational frequency, spin- and orbital magnetic moment, and MAE) of the 3$d$ and 4$d$ transition metal dimers are evaluated and compared with available experimental and theoretical data. We find exceptionally high values of MAE, close to 0.2 eV, for four particular dimers: Fe$_2$, Co$_2$, Ni$_2$, and Rh$_2$.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Transition metal dimers as potential molecular magnets: A challenge to computational chemistry 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 Transition metal dimers as potential molecular magnets: A challenge to computational chemistry, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Transition metal dimers as potential molecular magnets: A challenge to computational chemistry will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-540265

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.