Autor según el artículo: Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; de Graaf, Coen; Deumal, Merce;

Departamento: Química Física i Inorgànica

Autor/es de la URV: De Graaf, Cornelis

Palabras clave: Topology Spin transitions Radicals Polarization Energy differences Crystal-structures Crossover Bistability Behavior 1st-principles bottom-up

Resumen: 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.

Áreas temáticas: 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

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 14639076

Direcció de correo del autor: coen.degraaf@urv.cat

Identificador del autor: 0000-0001-8114-6658

Fecha de alta del registro: 2023-02-22

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03173h#!divAbstract

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 20 (31): 20406-20416

Referencia de l'ítem segons les normes 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

DOI del artículo: 10.1039/c8cp03173h

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Tipo de publicación: Journal Publications