Following the antiferromagnetic [Mn8]Ce3 systems, [Mnm]Cen compounds with finite magnetic moment have been synthesized. Using first-principles quantum calculations, we studied several [Mnm]Cen systems with various ligands. Magnetization in these clusters is mainly from the Mn ions. The magnetic interaction between Mn ions can be either ferromagnetic or antiferromagnetic. We investigated energetics of all spin configurations for each molecule. From results obtained by first-principles calculations, we parameterize the exchange coupling constants J in the Heisenberg model. These J values provide guidance in the procedure of extracting J's from experimental susceptibility curves. Using Wannier function analysis, we reveal pathways of magnetic interaction including unusual long-distance spin-spin couplings. If time permits, I will also discuss how theoretical studies can guide experimental syntheses and control the magnetic interactions in these molecular systems.

Roles of f-electrons in [Mnm]Cen magnetic particles

2019 Spring National Meeting

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