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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.

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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