Articles producció científica> Química Física i Inorgànica

The magnetic fingerprint of dithiazolyl-based molecule magnets

  • Identification data

    Identifier: imarina:6178093
    Authors:
    Francese, TommasoRibas-Arino, JordiNovoa, Juan J.Havenith, Remco W. A.Broer, Riade Graaf, CoenDeumal, Merce
    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.
  • Others:

    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
    Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03173h#!divAbstract
    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
    Article's DOI: 10.1039/c8cp03173h
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2018
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    Topology
    Spin transitions
    Radicals
    Polarization
    Energy differences
    Crystal-structures
    Crossover
    Bistability
    Behavior
    1st-principles bottom-up
    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
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