Gómez Coca, SilviaRuiz Sabín, Eliseo2020-03-052020-03-052015-12-042312-7481https://hdl.handle.net/2445/152110Functionalized nanotubes are promising candidates to promote communication between paramagnetic centres at large distances through their highly delocalized π systems. Here, Density Functional Theory methods are employed to study the exchange coupling interaction between FeIII paramagnetic centres coordinated at terminal carboxylate ligands of functionalized nanotubes. Chiral nanotubes exhibit ferromagnetic coupling at long distances while non-chiral systems usually favor antiferromagnetic coupling. The inclusion of C60 molecules inside the nanotube, resulting in peapod structures, in some cases causes dramatic changes in the coupling interactions and spin density.10 p.application/pdfengcc-by (c) Gómez Coca, Silvia et al., 2015http://creativecommons.org/licenses/by/3.0/esNanotubsTeoria del funcional de densitatPropietats magnètiquesNanotubesDensity functionalsMagnetic propertiesinfo:eu-repo/semantics/article6563532020-03-05info:eu-repo/semantics/openAccess