Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/126138
Title: Exchange interactions on the highest-spin reported molecule: the mixed-valence Fe-42 complex
Author: Aravena Ponce, Daniel Alejandro
Venegas-Yazigi, Diego
Ruiz Sabín, Eliseo
Keywords: Magnetoquímica
Magnetisme
Teoria del funcional de densitat
Espintrònica
Magnetochemistry
Magnetism
Density functionals
Spintronics
Issue Date: 1-Apr-2016
Publisher: Nature Publishing Group
Abstract: The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe-42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe-III ferromagnetically coupled and 24 diamagnetic low-spin Fe-II ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe-II cations. Calculations were performed using either small Fe-4 or Fe-3 models or the whole Fe-42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic Fe-III centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.
Note: Reproducció del document publicat a: https://doi.org/10.1038/srep23847
It is part of: Scientific Reports, 2016, vol. 6, p. 23847
URI: http://hdl.handle.net/2445/126138
Related resource: https://doi.org/10.1038/srep23847
ISSN: 2045-2322
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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