Author, as appears in the article.: Kozłowski P; Notario-Estévez A; De Graaf C; López X; Monakhov K

Department: Química Física i Inorgànica

URV's Author/s: De Graaf, Cornelis / López Fernández, Javier

Abstract: © 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.

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 javier.lopez@urv.cat

Author identifier: 0000-0001-8114-6658 0000-0003-0322-6796

Record's date: 2023-02-26

Papper version: info:eu-repo/semantics/publishedVersion

Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp06390c

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

Papper original source: Physical Chemistry Chemical Physics. 19 (44): 29767-29771

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

Article's DOI: 10.1039/c7cp06390c

Entity: Universitat Rovira i Virgili

Journal publication year: 2017

Publication Type: Journal Publications