The magnetic fingerprint of dithiazolyl-based molecule magnets. Issue 31 (25th July 2018)

• Record Type: Journal Article
• Authors: Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W.A.; Broer, Ria; de Graaf, Coen; Deumal, Mercè
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 31(2018)
• Page Start: 20406
• Page End: 20416
• Publication Date: 2018-07-25
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp03173h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The ferromagnetic fingerprint of dithiazolyl-based molecule materials is uncovered. Interestingly geometrical rather than electronic structure factors play the leading role. 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 the changes in the J AB magnetic interactions between adjacent radicals along the π-stacks of the crystal, which in turn are driven mostly by the changes in the 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 an appropriate substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions.