Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians.
Heisenberg Hamiltonian
electronic structure calculations
magnetic exchange interactions
quantum chemistry
single-molecule magnets
spin-flip methods
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
30 Jan 2023
30 Jan 2023
Historique:
revised:
07
04
2022
received:
20
12
2021
accepted:
22
04
2022
pubmed:
15
6
2022
medline:
15
6
2022
entrez:
14
6
2022
Statut:
ppublish
Résumé
Low-energy spectra of single-molecule magnets (SMMs) are often described by Heisenberg Hamiltonians. Within this formalism, exchange interactions between magnetic centers determine the ground-state multiplicity and energy separation between the ground and excited states. In this contribution, we extract exchange coupling constants (J) for a set of iron (III) binuclear and tetranuclear complexes from all-electron calculations using non-collinear spin-flip time-dependent density functional theory (NC-SF-TDDFT). For 12 binuclear complexes with J-values ranging from -6 to -132 cm
Identifiants
pubmed: 35699152
doi: 10.1002/jcc.26941
pmc: PMC10084445
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
367-380Subventions
Organisme : Department of Energy
ID : DE-SC0018910
Organisme : German Research Foundation (DFG)
ID : 441274206
Informations de copyright
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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