Author, as appears in the article.: Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; de Graaf, Coen; Deumal, Merce;
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis
Keywords: Topology Spin transitions Radicals Polarization Energy differences Crystal-structures Crossover Bistability Behavior 1st-principles bottom-up
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 -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.
Thematic Areas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 14639076
Author's mail: coen.degraaf@urv.cat
Author identifier: 0000-0001-8114-6658
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/publishedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Physical Chemistry Chemical Physics. 20 (31): 20406-20416
APA: Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; de Graaf, Coen; Deumal, Merce; (2018). The magnetic fingerprint of dithiazolyl-based molecule magnets. Physical Chemistry Chemical Physics, 20(31), 20406-20416. DOI: 10.1039/c8cp03173h
Entity: Universitat Rovira i Virgili
Journal publication year: 2018
Publication Type: Journal Publications
Repositori URV