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Magnetic Fingerprint of Dithiazolyl-Based Molecule Magnets

Abstract

Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. The First-Principles Bottom-Up study herein presented aims at elucidating the key factors behind the different magnetic response of the low and high temperature phases of four different switchable dithiazolyl (DTA)-based compounds. The drastic change in the magnetic response upon spin transition is always due to changes in the JAB magnetic interactions between adjacent radicals along the π-stacks of the crystal, which in turn are driven mostly by changes in interplanar distance and degree of lateral slippage, according to the interpretation of a series of magneto-structural correlation maps. Furthermore, specific geometrical dispositions have been recognized as a ferromagnetic fingerprint in such correlations. Our results thus show that a proper substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions

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Publication details

The article was received on 18 May 2018, accepted on 12 Jul 2018 and first published on 12 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03173H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  • Open access: Creative Commons BY license
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    Magnetic Fingerprint of Dithiazolyl-Based Molecule Magnets

    M. Deumal, T. Francese, J. Ribas-Ariño, J. J. Novoa, C. de Graaf, R. W.A. Havenith and R. Broer, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03173H

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