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Subject: rare earth element × WGL Institute: IFWD ×

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    Single molecule magnet with an unpaired electron trapped between two lanthanide ions inside a fullerene
    (London : Nature Publishing Group, 2017) Liu, F.; Krylov, D.S.; Spree, L.; Avdoshenko, S.M.; Samoylova, N.A.; Rosenkranz, M.; Kostanyan, A.; Greber, T.; Wolter, A.U.B.; Büchner, B.; Popov, A.A.
    Increasing the temperature at which molecules behave as single-molecule magnets is a serious challenge in molecular magnetism. One of the ways to address this problem is to create the molecules with strongly coupled lanthanide ions. In this work, endohedral metallofullerenes Y 2 @C 80 and Dy 2 @C 80 are obtained in the form of air-stable benzyl monoadducts. Both feature an unpaired electron trapped between metal ions, thus forming a single-electron metal-metal bond. Giant exchange interactions between lanthanide ions and the unpaired electron result in single-molecule magnetism of Dy 2 @C 80 (CH 2 Ph) with a record-high 100 s blocking temperature of 18 K. All magnetic moments in Dy 2 @C 80 (CH 2 Ph) are parallel and couple ferromagnetically to form a single spin unit of 21 μ B with a dysprosium-electron exchange constant of 32 cm -1. The barrier of the magnetization reversal of 613 K is assigned to the state in which the spin of one Dy centre is flipped.
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    Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics
    (Cambridge : RSC Publ., 2021) Zhu, Taishan; He, Ran; Gong, Sheng; Xie, Tian; Gorai, Prashun; Nielsch, Kornelius; Grossman, Jeffrey C.
    Thermoelectric power generation represents a promising approach to utilize waste heat. The most effective thermoelectric materials exhibit low thermal conductivity κ. However, less than 5% out of about 105 synthesized inorganic materials are documented with their κ values, while for the remaining 95% κ values are missing and challenging to predict. In this work, by combining graph neural networks and random forest approaches, we predict the thermal conductivity of all known inorganic materials in the Inorganic Crystal Structure Database, and chart the structural chemistry of κ into extended van-Arkel triangles. Together with the newly developed κ map and our theoretical tool, we identify rare-earth chalcogenides as promising candidates, of which we measured ZT exceeding 1.0. We note that the κ chart can be further explored, and our computational and analytical tools are applicable generally for materials informatics.