Articles producció científica> Química Física i Inorgànica

Reconciling the valence state with magnetism in mixed-valent polyoxometalates: The case of a {VO2F2@V22O54} cluster

  • Datos identificativos

    Identificador: imarina:6389299
    Autores:
    Kozłowski PNotario-Estévez ADe Graaf CLópez XMonakhov K
    Resumen:
    © 2017 the Owner Societies. The electronic structure and magnetism of the recently synthesised mixed-valent {VVO2F2@VIV/V22O54} (1) host-guest polyoxovanadate envisaged as a potential building block of a molecule-based quantum computer are analysed using density functional theory (DFT) and effective Hamiltonian calculations. The form of the t-J like effective Hamiltonian has been inspired by the acquired DFT data, and the valence state used in DFT calculations has been suggested by the fits to the experimental magnetic data with the effective Hamiltonian. This self-consistent approach breaks through the magnetochemical limitations of vanadium-oxo cluster 1, giving results fully concordant with the experiment and allowing us to determine the valence state of 1, which contrary to other members of this host-guest family appears to feature 9 valence electrons.
  • Otros:

    Autor según el artículo: Kozłowski P; Notario-Estévez A; De Graaf C; López X; Monakhov K
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: De Graaf, Cornelis / López Fernández, Javier / Notario Estevez, Almudena
    Resumen: © 2017 the Owner Societies. The electronic structure and magnetism of the recently synthesised mixed-valent {VVO2F2@VIV/V22O54} (1) host-guest polyoxovanadate envisaged as a potential building block of a molecule-based quantum computer are analysed using density functional theory (DFT) and effective Hamiltonian calculations. The form of the t-J like effective Hamiltonian has been inspired by the acquired DFT data, and the valence state used in DFT calculations has been suggested by the fits to the experimental magnetic data with the effective Hamiltonian. This self-consistent approach breaks through the magnetochemical limitations of vanadium-oxo cluster 1, giving results fully concordant with the experiment and allowing us to determine the valence state of 1, which contrary to other members of this host-guest family appears to feature 9 valence electrons.
    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 javier.lopez@urv.cat
    Identificador del autor: 0000-0001-8114-6658 0000-0003-0322-6796
    Fecha de alta del registro: 2024-11-16
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp06390c
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 19 (44): 29767-29771
    Referencia de l'ítem segons les normes APA: Kozłowski P; Notario-Estévez A; De Graaf C; López X; Monakhov K (2017). Reconciling the valence state with magnetism in mixed-valent polyoxometalates: The case of a {VO2F2@V22O54} cluster. Physical Chemistry Chemical Physics, 19(44), 29767-29771. DOI: 10.1039/C7CP06390C
    DOI del artículo: 10.1039/C7CP06390C
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    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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