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|Magnetic fingerprint of dithiazolyl-based molecule magnets
Ribas Ariño, Jordi
Novoa Vide, Juan J.
Havenith, Remco W. A.
Graaf, Coen de
Deumal i Solé, Mercè
|Royal Society of Chemistry
|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.
|Versió postprint del document publicat a: https://doi.org/10.1039/c8cp03173h
|It is part of:
|Physical Chemistry Chemical Physics, 2018, vol. 20, num. 31, p. 20406-20416
|Appears in Collections:
|Articles publicats en revistes (Ciència dels Materials i Química Física)
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