Using the "EasySpin" toolbox in MATLAB to model the magnetism of clusters and chains*

The “EasySpin” toolbox [1], which runs within MATLAB software, was designed as an analysis tool of EPR spectra. Yet, the 4.5 version of the toolbox was used to generate algorithms that allowed the isothermal magnetization and temperature-dependent magnetic susceptibility of clusters to be modelled [2,3]. Now, the 5.2 version contains library functions that allow these magnetic properties to be calculated. The first step was to compare the results of the new version with the published work [2,3]. Next, the magnetic response of [Mn₃O(O₂PPh₂)₃(mpko₃)] [4] was simulated with “EasySpin”, and these results will be discussed. Ultimately, the goal is to simulate the low-field, temperature-dependent, magnetic susceptibility reported for an S = 1, one-dimensional spin chain, [Ni(HF₂)(3-Clpy)₄]BF₄ [5] with nearest-neighbor interactions, J, and single-ion anisotropy, D. These results will be presented for chain lengths of at least 7 spins.
[1] Stefan Stoll, Arthur Schweiger, J. Magn. Reson. 178 (2006) 42, http://www.easyspin.org/
[2] G.L. Guillet et al., Chem. Commun. 49 (2013) 6635.
[3] G.L. Guillet et al., Inorg. Chem. 54 (2015) 2691.
[4] O.A. Adebayo et al., Inorg. Chem. 56 (2017) 11352.
[5] J.L. Manson et al., Inorg. Chem. 51 (2012) 7520.