Theoretical Investigation of Actinides Based Single Molecule Magnets
ORAL
Abstract
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.
[1] Gatteschi, D. et al. Oxford Univ Press: New York, 2006; p 1-395.[2] Meihaus, K. R.; Long, J. R. Dalton Trans. 2015, 44, 2517.[3] Magnani, N. et al. Chem. Commun. 2014, 50, 8171.[4] Gaggioli, C. A.; Gagliardi L. Inorg. Chem. 2018, 57, 8098.[5] Magnani, N. et al. Angew. Chem. Int. Ed. 2011, 50, 1696.[6] Magnani, N. et al. Phys. Rev. Lett. 2015, 114, 5. [7] Gagliardi, L. et al. Acc. Chem. Res. 2016, 50, 66.
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.
[1] Gatteschi, D. et al. Oxford Univ Press: New York, 2006; p 1-395.[2] Meihaus, K. R.; Long, J. R. Dalton Trans. 2015, 44, 2517.[3] Magnani, N. et al. Chem. Commun. 2014, 50, 8171.[4] Gaggioli, C. A.; Gagliardi L. Inorg. Chem. 2018, 57, 8098.[5] Magnani, N. et al. Angew. Chem. Int. Ed. 2011, 50, 1696.[6] Magnani, N. et al. Phys. Rev. Lett. 2015, 114, 5. [7] Gagliardi, L. et al. Acc. Chem. Res. 2016, 50, 66.
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Presenters
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Carlo Alberto Gaggioli
Department of chemistry, University of Minnesota
Authors
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Carlo Alberto Gaggioli
Department of chemistry, University of Minnesota
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Laura Gagliardi
Chemistry, University of Minnesota, University of Minnesota, Department of chemistry, University of Minnesota