Multi-nuclear spin exchange-coupled systems, especially hetero-spin systems such as 3d-2p, 4d-4f, 2p-3d-4f, are very appealing because (i) the spin-exchange interaction between the cluster centers, even if antiferromagnetic, can result in spin-frustrated magnetic ground states due to uncompensated spins; (ii) the different functional roles of the different heteroatoms can create novel magnetic properties compared to homo-nuclear analogs and; (iii) they are attractive model systems to establish magneto-structural correlations as well as to evaluate less considered but often important anisotropic magnetic contributions such as anisotropic exchange, antisymmetric exchange (also known as Dzyaloshinskii-Moriya, DM, exchange interaction) or single-ion zero-field splitting. This project’s overarching goal is, therefore, to computationally study the magnetic ground states in hetero-spin systems composed of μ3-oxo centered triangular clusters and nitroxide radicals and evaluate the strength of DM interaction in these clusters. μ3-oxo centered triangular clusters are chosen because they are known to exhibit spin-frustration and are simplest systems to study computationally. Specifically, this project focuses on density functional theory calculations on trimeric transition metal clusters with a general formula [M3OR6(ON(CH3)2)3]+, where R = HCOO– or CH3COO– and M = Cr3+, Fe3+, and Ru3+. These metals are chosen due to variation in the number of unpaired electrons and in spin-orbit coupling constants. This presentation will detail the computational results on the [Cr3O(O2CH)6(ON(CH3)2)3]+ cluster.

Will the spins align? Theoretical investigations into the magnetism of oxo-centered tri-metallic clusters decorated with nitroxide groups

2019 Spring National Meeting

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