2026-04-17T04:23:07Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1547772025-12-04T21:45:02Zcom_2072_1057col_2072_478917col_2072_478933
RECERCAT
author
Gallego-Planas, Nuria
author
Martín Rodríguez, Alejandro
author
Ruiz Sabín, Eliseo
2020-04-01T16:16:04Z2020-04-01T16:16:04Z2016-12-212020-04-01T16:16:04Z
Here, methods of density functional theory (DFT) were employed to study the magnetic and transport properties of a star-shaped single-molecule magnet Fe-4 S = 5 complex deposited on a gold surface. The study devoted to the magnetic properties focused on changes in the exchange coupling constants and magnetic anisotropy (zero-field splitting parameters) of the isolated and deposited molecules. Molecule surface interactions induced significant changes in the antiferromagnetic exchange coupling constants because these depend closely on the geometry of the metal complex. Meanwhile, the magnetic anisotropy remained almost constant. Transport properties were analysed using two different approaches. First, we studied the change in magnetic anisotropy by reducing and oxidizing the Fe-4 complex as in a Coulomb blockade mechanism. Then we studied the coherent tunnelling using DFT methods combined with Green functions. Spin filter behaviour was found because of the different numbers of alpha and beta electrons, due to the S = 5 ground state.
(c) Gallego-Planas, Nuria et al., 2016 info:eu-repo/semantics/openAccess
Teoria del funcional de densitat
Anisotropia
Espintrònica
Density functionals
Anisotropy
Spintronics
Magnetic and transport properties of Fe-4 single-molecule magnets: a theoretical insight
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion