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|Title:||Magnetic fingerprint of dithiazolyl-based molecule magnets|
Ribas Ariño, Jordi
Novoa Vide, Juan J.
Havenith, Remco W.A
de Graaf, Coen
Deumal i Solé, Mercè
|Publisher:||Royal Society of Chemistry|
|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.|
|Note:||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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