Title

Predictions Of The Spin Configuration In Mn12 Molecular Magnets Made Accurate With The Help Of Hubbard U On The Ligand Atoms

Abstract

We predict Heisenberg exchange coupling J values between all metal centers for two different Mn12-based molecular complexes. Both wheels are reported to have the ground spin state of multiplicity 15 and weak antiferromagnetic couplings between two identical halves. The correct sign and order of the exchange couplings for all six magnetic interactions are predicted for the first time and are in agreement with experimental observations. Empirical tuning of the Hubbard repulsion term U for both metal and ligand atoms and geometrical optimization of the ground spin state were found to be crucial for accurate prediction of J values in the magnetic wheels.

Publication Date

9-4-2014

Publication Title

Journal of Physical Chemistry C

Volume

118

Issue

35

Number of Pages

20605-20612

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp504762g

Socpus ID

84914164598 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84914164598

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