Project information

  • Keywords: Molecular Magnets, Q-Chem, Spin-orbit Coupling, EOM-CCSD, TD-DFT, Spin-flip
  • Project date: 09 February, 2023
  • Publication URL: https://doi.org/10.1021/acs.jpcc.2c05940
  • Journal: The Journal of Physical Chemistry C

Project Details

This study examines the magnetic properties of nickelocene (NiCp2) as a potential molecular magnet for spin sensing. Employing SF-TD-DFT and EOM-SF-CCSD methods, the investigation explores the magnetic anisotropy and spin behavior of NiCp2, especially when deposited on MgO surfaces for quantum sensing devices. The calculations demonstrate alignment with experimental data, revealing that the magnetic anisotropy in NiCp2 originates from significant spin-orbit coupling between specific states. The analysis extends to derivatives and adsorption complexes, highlighting NiCp2's resilience in retaining magnetic properties. This supports its potential as a spin-probe molecule, particularly when functionalized for application in scanning tunneling microscopy.