AI Article Synopsis
- This study investigates how an electric field affects the coupling of two delocalized electrons in the mixed-valence polyoxometalate [GeV14 O40 ](8-), also known as V14, using a t-J model Hamiltonian and DFT calculations.
- In the absence of an electric field, V14 is paramagnetic due to the localization of the two electrons on different parts of the molecule.
- When an electric field is applied, the electrons localize on neighboring metal centers, causing a significant antiferromagnetic coupling, demonstrating that this spin transition is a strong and consistent feature of the system.
Article Abstract
Herein we evaluate the influence of an electric field on the coupling of two delocalized electrons in the mixed-valence polyoxometalate (POM) [GeV14 O40 ](8-) (in short V14 ) by using both a t-J model Hamiltonian and DFT calculations. In absence of an electric field the compound is paramagnetic, because the two electrons are localized on different parts of the POM. When an electric field is applied, an abrupt change of the magnetic coupling between the two delocalized electrons can be induced. Indeed, the field forces the two electrons to localize on nearest-neighbors metal centers, leading to a very strong antiferromagnetic coupling. Both theoretical approaches have led to similar results, emphasizing that the sharp spin transition induced by the electric field in the V14 system is a robust phenomenon, intramolecular in nature, and barely influenced by small changes on the external structure.
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| http://dx.doi.org/10.1002/chem.201404055 | DOI Listing |
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