Elucidate the quantum structure of high-spin systems through a multi- experiment approach coupled with consistent single-platform analysis and simulation
Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Final Report Abstract
This fellowship was dedicated to studies of high-spin systems with EPR spectroscopy. We expanded the capabilities of the EPR simulation toolbox EasySpin. More complex Hamiltonians can now be used. The Hamiltonian is no longer restricted to pure spin interaction. We implemented terms describing spin-orbit interactions for spin systems with unquenched orbital angular momentum. In EPR spectroscopy, the interaction with the external magnetic field is usually described by the linear Zeeman term, which is linear both in magnetic field and in spin operator. However, higher orders are allowed and might contribute to the EPR spectra. Therefore, we introduced the corresponding terms in EasySpin. The abilities of EasySpin to simulate and least-square fit magnetization data from SQUID experiments were expanded. These additional functionalities will be released soon. In the course of the fellowship EPR experiments were performed at many facilities. X-Band EPR experiments took place at the Stoll laboratory at the University of Washington, Seattle, WA, USA. Highfield and high-frequency EPR experiments were performed at the National High Magnetic Field Laboratory in Tallahassee, FL, USA. At the Helmholtz-Zentrum für Materialien und Energie Berlin, Germany, we conducted frequency-domain Fourier-transform THz-EPR experiments. We could perform many successful experiments and for some of them the analysis is already finalized.
Publications
- Analysis of magnetic anisotropy and the role of magnetic dilution in triggering SMM behaviour in a family of CoII-YIII dinuclear complexes with easy-plane anisotropy. Chemistry – A European Journal, 23, 11649 -11661 (2017)
Maria A. Palacios, Joscha Nehrkorn, Elizaveta A. Suturina, Eliseo Ruiz, Silvia Gomez-Coca, Karsten Holldack, Alexander Schnegg, Jurek Krzystek, Jose M. Moreno, Enrique Colacio
(See online at https://doi.org/10.1002/chem.201702099) - Recent Progress in Synchrotron-Based Frequency-Domain Fourier-Transform THz-EPR. Journal of Magnetic Resonance, 280, 10-19 (2017)
Joscha Nehrkorn, Karsten Holldack, Robert Bittl, Alexander Schnegg
(See online at https://doi.org/10.1016/j.jmr.2017.04.001) - Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes. Inorganic Chemistry, 56, 4751-4768 (2017)
Lukas Bucinsky, Martin Breza, Wei-Tsung Lee, Anne K. Hickey, Diane A. Dickie, Ismael Nieto, Jordan A. DeGayner, T. David Harris, Karsten Meyer, Jurek Krzystek, Andrew Ozarowski, Joscha Nehrkorn, Alexander Schnegg, Karsten Holldack, Rolfe H. Herber, Joshua Telser, Jeremy M. Smith
(See online at https://doi.org/10.1021/acs.inorgchem.7b00512)
