Magnetic Properties of [Mn<sub>n</sub>]Ce<sub>m</sub> Clusters

ORAL

Abstract

Manganese oxide single-molecule magnets [Mnn] (with n up to 84) have attracted much attention in the last few decades. More recently, [Mn]nCem compounds have been synthesized. Using first-principles quantum calculation, we studied several [Mn]nCem clusters including Mn3Ce2 and Mn5Ce3 with three different ligands. Magnetization in these clusters is mainly from the Mn ions. The magnetic interaction between the Mn ions can be either ferromagnetic or antiferromagnetic. We investigated energies of all spin configurations for each molecule. We fitted the total energies from first-principles calculations to Heisenberg model and extracted the exchange parameters, J. The J values from first-principles calculations and J’s from the experimental susceptibility curve were compared. Pathways of magnetic interaction were analyzed using the Wannier function method.

*This work was supported by the US National Science Foundation DMREF program under Grant No. CHE-1534401.

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Presenters

  • Dianteng Chen

    • Department of Physics and QTP, University of Florida

Authors

  • Dianteng Chen

    • Department of Physics and QTP, University of Florida

  • Xiangguo Li

    • University of Florida
    • Department of Physics and QTP, University of Florida

  • Yun-Peng Wang

    • University of Florida
    • Vanderbilt University
    • Department of Physics and QTP, University of Florida

  • Xiaoguang Zhang

    • University of Florida
    • Physics, University of Florida
    • Department of Physics and QTP, University of Florida

  • George Christou

    • Department of Chemistry, University of Florida

  • Hai-Ping Cheng

    • University of Florida
    • Department of Physics, University of Florida
    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville
    • Department of Physics and QTP, University of Florida