Author, as appears in the article.: Notario-Estevez, Almudena; Kozlowski, Piotr; Linnenberg, Oliver; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.;
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis / López Fernández, Javier / Notario Estevez, Almudena
Keywords: Systems State Origin Magnetochemistry Energy-levels Density-functional theory Complexes Clusters Chemistry Accuracy
Abstract: The electronic structure and magnetism of mixed-valence, host-guest polyoxovanadates {X@VIV/V22O(54)} with diamagnetic (X =) ClO4- (T-d, 1) and SCN- (C-v, 2) template anions are assessed by means of two theoretical methods: density functional theory and effective Hamiltonian calculations. The results are compared to those obtained for another member of this family with X = VO2F2- (C-2v, 3) (see P. Kozowski et al., Phys. Chem. Chem. Phys., 2017, 19, 29767-29771), for which complementary data are also acquired. It is demonstrated that the X guest anions strongly influence the electronic and magnetic properties of the system, leading to various valence states of vanadium and modifying V-O-V exchange interactions. Our findings are concordant with and elucidate the available experimental data (see K. Y. Monakhov et al., Chem. - Eur. J., 2015, 21, 2387-2397).
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: 2024-09-07
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp02669f
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Physical Chemistry Chemical Physics. 20 (26): 17847-17858
APA: Notario-Estevez, Almudena; Kozlowski, Piotr; Linnenberg, Oliver; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.; (2018). Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach. Physical Chemistry Chemical Physics, 20(26), 17847-17858. DOI: 10.1039/c8cp02669f
Article's DOI: 10.1039/c8cp02669f
Entity: Universitat Rovira i Virgili
Journal publication year: 2018
Publication Type: Journal Publications
Repositori URV