Molecular Magnetic Compounds: Calculating Magnetic Couplings Using the DFT Method

Speaker: Henrique C. S. Junior
Institute: Universidade Federal Fluminense
Country: Brazil
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Henrique C. S. Junior

Universidade Federal Fluminense (UFF) – Rio de Janeiro, Brazil

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Molecular Magnetic Compounds can have several different features, from single molecules with long range couplings to complex polymeric chains with strong interactions. The field of Molecular Magnetism occupy itself in understanding how these systems interact and in chemically modulating magnetic couplings by selecting adequate ligands and paramagnetic centers. The task to devise how the infinity of magnetic systems couple with each other in a crystal structure is possible with a methodological First-priciples Bottom-up (FPBU) approach and the use of Computational Methods like the Density Functional Theory (DFT), allowing for fast and accurate results. In this presentation we show, using examples of weak and strong interactions, how to apply the FPBU approach to choose reasonable magnetic systems as relevant candidates for magnetic coupling studies, functionals and basis sets leading to better results and how to use the broken-symmetry approach to obtain magnetic couplings (J).


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Elucidating the 2D Magnetic Topology of the ‘Metal–Radical’ TTTA⋅Cu(hfac)2 System - Chem. - A Eur. J. 20 (2014) 7083–7090. doi:10.1002/chem.201304712

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