First Principle Resonant Raman Intensity Calculations of Single-Molecule Magnet Dimers ([Mn<sub>3</sub>]<sub>2</sub>)

ORAL

Abstract

Resonant Raman spectra of a molecule at different spin quantum state have different enhancement, making it possible to identify spin quantum state of single-molecule magnets (SMMs). By using Density Functional Theory, we calculate optimized structures of AFM and FM Single-Molecule Magnet Dimers ([Mn3]2) in electronic ground state and excited states. We apply first principle resonant Raman scattering theory and calculate resonant Raman spectra of [Mn3]2 in different spin quantum states. We compare the calculated resonant Raman spectra to the nonresonant Raman spectra also calculated from first-principles.

*This work was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were done using the utilities of the National Energy Research Scientific Computing Center and University of Florida Research Computing.

–

Presenters

  • Xiaoguang Zhang

    • University of Florida

Authors

  • Xiaoguang Zhang

    • University of Florida

  • Guanzhi Li

    • University of Florida

  • Hai-Ping Cheng

    • University of Florida
    • university of Florida

  • Rui Zhang

    • University of Florida

  • Yue Yu

    • University of Florida

  • Tao Jiang

    • Ames National Laboratory
    • Ames Laboratory

  • Duy Le

    • Univeristy of Central Florida
    • Department of Physics, University of Central Florida

  • Talat S Rahman

    • University of Central Florida
    • Department of Physics, University of Central Florida