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Issue 30, 2017
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Spin-reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination

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Abstract

A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe2+ d6 substitutes at Li-ion sites with D6h point-group symmetry within the solid-state matrix of Li3N. This is similar to values calculated by the same approach and confirmed experimentally for linearly coordinated monovalent Fe1+ d7 species, among the largest so far in the research area of single-molecule magnets. Our ab initio results therefore mark a new exciting exploration path in the search for superior single-molecule magnets, rooted in the Image ID:c7nr03041j-t1.gif configuration of d6 transition-metal ions with linear or quasilinear nearest-neighbor coordination. This d6 axial anisotropy may be kept robust even for symmetries lower than D6h, provided the ligand and farther-neighbor environment is engineered such that the Image ID:c7nr03041j-t2.gif splitting remains large enough.

Graphical abstract: Spin-reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination

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Publication details

The article was received on 28 Apr 2017, accepted on 29 Jun 2017 and first published on 30 Jun 2017


Article type: Communication
DOI: 10.1039/C7NR03041J
Citation: Nanoscale, 2017,9, 10596-10600
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    Spin-reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination

    L. Xu, Z. Zangeneh, R. Yadav, S. Avdoshenko, J. van den Brink, A. Jesche and L. Hozoi, Nanoscale, 2017, 9, 10596
    DOI: 10.1039/C7NR03041J

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