Periodic Reporting for period 2 - COSMICS (Concepts and tools in molecular spintronics)
Reporting period: 2018-11-01 to 2020-10-31
COSMICS has three main goals:
• Develop a fundamental understanding, guiding concepts and tools to scale up and systematize the search of new smart functional molecular designs
• Implement efficient, reliable and user-friendly modelling tools for the atomistic simulations of materials for technology development.
• Development of new spintronic devices or systems.
- Synthesis of new sublimable SCO (spin crossover) complexes.
- Attempt to integrate a 2D SCO coordination network in a functional device
- Characterization of molecular lattices of SCO molecules on various substrate.
- Modelling strategies for individual and networks of SCO complexes.
- Understanding of the underlying factors for fragmentation.
- Building of magnetic supramolecules from non-magnetic isolated molecules.
- Elucidation of the main driving forces governing the magneto-crystalline anisotropy of ferromagnet/molecules interfaces.
- Optimization of ad-hoc substrate for optimal study of anisotropic magnetoresistance
- Implementation of new functionalities in the software quantumATK.
Here are the main achievements of the works performed during the second period of the project (M13->M36)
- A New robust spin crossover neutral molecule has been synthetized. This compound sublimates, forming thin films without losing its integrity and the spin crossover properties on surface
- Electronic sensing of the spin crossover transition in thin films of sublimable molecular complexes using graphene.
- A reverse LIESST effect has been observed for a FeII spin-crossover molecule on a metallic surface. A New mechanism has been proposed to explain this unusual phenomenon.
- New intriguing interactions between the substrate and deposited molecules have been evidenced.
- New concepts have been explored to implement molecular spin switches on surfaces.
- Detailed analysis of New ways to tune the magnetocrystalline anisotropy
- Implementation of many New analyzing tools in QuantumATK.
- Implementation of many New functionalities in QuantumATK.
- In the future, we want to define optimal conditions to give rise to the largest magneto-anisotropic effect.
- In the future, we wish to integrate SCO complexes in multi-functional electronic devices.