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Published on: November 7, 2017
A Local D4h Symmetric Dysprosium(III) Single-Molecule Magnet with an Energy Barrier Exceeding 2000 K*
Xia-Li Ding1, Yuan-Qi Zhai1, Tian Han1
1Frontier Institute of Science and Technology (FIST), School of Chemistry, Xi'an Jiaotong University Shenzhen Research School, State Key Laboratory for Mechanical Behavior of Materials, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of, Condensed Matter, Xi'an Jiaotong University, Xi'an, 710049, P. R. China.
Abstract:
Three six-coordinate DyIII single-molecule magnets (SMMs) [Dy(Ot Bu)2 (L)4 ]+ with local D4h symmetry are obtained by optimizing the equatorial ligands. One of the compounds with L=4-phenylpyridine shows an energy barrier (Ueff ) of 2075(11) K, which is the third largest Ueff , and the first Ueff >2000 K for SMMs with axial-type symmetry so far. Ab initio analysis indicates that the exceptional uniaxial magnetic anisotropy is deeply related to the axially compressed octahedral geometry. This work provides a new insight into the local D4h symmetry for high-performance SMMs.
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