Theoretical Investigation of Actinides Based Single Molecule Magnets

Single molecule magnets (SMMs) are highly appealing for reducing the length scale of magnetic materials that have potential applications in information storage and spin electronics.¹ SMMs show slow relaxation of the magnetization of purely molecular origin. The actinides elements are promising for the design of SMMs and examples have emerged.²
In this contribution, the electronic structure of plutonium based SMMs³ have been computationally examined by means of multiconfigurational calculations. A modified ligand has also been studied in order to modify the electronic properties.⁴ We are currently investigating other actinide-based SMMs, namely [Np(COT)₂]⁵ and AmFe₂.⁶ We are also analyzing the inclusion of dynamical correlation by means of multiconfiguration pair-density functional theory (MC-PDFT),⁷ a new method developed in our group. These results will be discussed.

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