Periodic Reporting for period 3 - COSMICS (Concepts and tools in molecular spintronics)
Reporting period: 2020-11-01 to 2022-04-30
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.
Here are the main achievements of the works performed during the third period of the project (M36->M54)
- Two robust spin crossover neutral molecule (Fe(pz)2 and Fe(neoim)2 )have been indentified and characterized. These compounds sublimate, forming thin films without losing their integrity and the spin crossover properties on surface
- Integration of Fe(pz)2 thin film into an horizontal graphene-based device
- Single SCO (Fe(pz)2) molecule can be adressed at will in a thin film on Cu(111)
- Detailed determination of cooperative mechanism at the atomistic level of SCO molecules assembled in tetramers
- Proposal for all-electrical spin manipulation and detection for a single molecule on boron-substituted graphene
- Very efficient implementation of hybrid functionals in QuantumATK LCAO code.
- 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.