Corentin BOILLEAU
Institute of Physics PAS, Poland
Title: Theoretical study of magnetic properties in redox-active ruthenium complexes
Biography
Biography: Corentin BOILLEAU
Abstract
Due to the slowdown of the information technology development, a great challenge of present-day applied science is to develop new electronic devices at the molecular scale. Indeed, molecular spintronic offers great potential multifunctional molecules performing new properties or operations unreachable by conventional semi-conductor technology. This project takes place in this quest of tomorrow's technologies conquest in the new field of Molecular Spintronic. The goal is to provide multifunctional compounds made from bricks with remarkable properties, for storage or manipulation of information across a single molecule. This work use an uncommon strategy based on redox properties of Ruthenium compounds associated with magnetic centers in order to obtain a device allowing a modulation of the magnetic properties. The aim is to study the inter-molecular interactions, to understand the interplay of the components in view of obtaining their synergistic working mode.
Considering the crucial role of the electronic correlation in magnetic systems and the strong geometrical and electronic coupling existing between the different functional elements, modelling of such systems is a tough task. A correct description of these systems requires to take into account the couplings between the subunits. The nature of the interactions studied, the presence of transition metals and the need for investigation of both ground and excited states suggest the use of Post Hartree Fock methods. But, considering their computational cost and the size of our systems, they are here prohibited. Therefore, the use of DFT with hybrid functionals is suitable. Standard and Broken Symmetry calculations have been performed to determine the magnetic coupling.
The supramolecular assembly proposed present efficient switching properties allowing the realization of logical functions. Depending on their composition, shape, physical and chemical properties they can be used as data processing devices (molecular wires, transistors, circuits) as information storage devices (molecular switchers) or as molecular machines.
