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Magnetochemistry 2015, 1(1), 62-71; doi:10.3390/magnetochemistry1010062

Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study

Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, Barcelona E-08028, Spain
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Author to whom correspondence should be addressed.
Academic Editor: Carlos J. Gómez García
Received: 3 November 2015 / Revised: 19 November 2015 / Accepted: 19 November 2015 / Published: 4 December 2015
(This article belongs to the Special Issue Magnetochemistry: From Fundamentals to Applications)
View Full-Text   |   Download PDF [6402 KB, uploaded 4 December 2015]   |  

Abstract

Functionalized 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. View Full-Text
Keywords: carbon nanotubes; magnetic properties; density functional theory; metal functionalization carbon nanotubes; magnetic properties; density functional theory; metal functionalization
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Gómez-Coca, S.; Ruiz, E. Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study. Magnetochemistry 2015, 1, 62-71.

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