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

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: 2023-02-26

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: http://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