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The hunt for high-performance single-molecule magnets (SMM) revealed that atomic and molecular lanthanide systems combining 4f-shell and valence magnetism (FV-magnetism) may show magnetic bistability up to unexpectedly high temperatures. Here we rationalize the stability of the magnetism in the FV-systems from first principles on the example of LnII(CpiPr5)2 molecules.
V. Dubrovin, A. A. Popov and S. Avdoshenko, Chem. Commun., 2019, 55, 13963 DOI: 10.1039/C9CC06913E
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