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A DFT Study of Single-Molecule Magnets (Mn<sub>3</sub> Dimers)

ORAL

Abstract

Single-molecule magnets (SMMs) have become of increasing interest for magnetic technology. This is due to their many quantum phenomena and the ability to modify their structure and magnetic properties. It is thus important that SMM properties be characterized; thus, two configurations of the Mn3 dimer ferromagnetic (FM) and antiferromagnetic (AFM) have been studied via Density Functional Theory (DFT). Our calculations for the total spin of the FM (S = 12) and AFM (S = 0) configurations of the isolated dimers, agrees with the experimental spin results per monomer (S = 6)1 only when the dimers are charged (+2) (similar to molecules in solvent). This charge issue brings about long range jellium effects which have to be corrected in DFT. Our results shed insight into the differences between the magnetic anisotropy, magnetic coupling constants and the spin for both the neutral and the charged (+2) versions of the FM and AFM dimer as a comparison. The application of the Makov-Payne method, for charge corrections, results in very small changes to the magnetic anisotropy and the magnetic coupling constants for both charged version of the Mn3 dimers.
1 Nguyen et al. J. Am. Chem. Soc. 2015, 137, 7160−7168.

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Presenters

  • Rainier Berkley

    Physics, Univ of Central Florida, Department of Physics, University of Central Florida

Authors

  • Rainier Berkley

    Physics, Univ of Central Florida, Department of Physics, University of Central Florida

  • Zahra Hooshmand

    Physics, Univ of Central Florida, Department of Physics, University of Central Florida

  • Jie-Xiang Yu

    Department of Physics, University of Florida, Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida, Physics, Univrsity of FL

  • Hai-Ping Cheng

    University of Florida, Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida, Department of Physics and Quantum Theory Project, University of Florida, Physics, Univrsity of FL, Physics, University of Florida

  • Talat Rahman

    Department of Physics, University of Central Florida, Physics, Univ of Central Florida, University of Central Florida, Physics and Renewable Energy and Chemical Transformations Cluster, University of Central Florida