Single Magnetic Molecules

Single magnetic molecules, such as organometallic systems, and 2D materials offer immense potential as molecular magnets and qubits for quantum information processing and spintronic devices. Their tunable electronic states and intrinsic magnetic properties make them ideal candidates for such applications. However, their practical integration is hindered by challenges like spin decoherence, instability of spin-polarised states, and inefficient charge transport, which limit their effectiveness in functional devices.

At MAVENs, we address these challenges using Density Functional Theory (DFT) to study how doping and substrate interactions influence their electronic and magnetic properties. Substrates like graphene and boron nitride (BN) are of particular interest due to their ability to enhance electronic coupling, stabilise reactive states, and improve spin coherence. Our aim is to optimise these molecular systems to function effectively as stable qubits and molecular magnets, bridging the gap between fundamental design and real-world application.

One significant example of our work involves metalloporphyrins. We have shown that stacking these molecules on graphene substrates enhances spin transmission and stabilises spin-polarised states. This improvement not only makes them more suitable for quantum sensors but also enables their use in molecular spintronic devices. Such findings highlight the transformative potential of combining molecular systems with 2D materials to overcome critical technological barriers.

By leveraging advanced computational techniques, our research provides insights into the design and optimisation of these systems, enabling them to address key challenges in quantum technologies. At MAVENs, we are driving innovation in the development of next-generation molecular magnets and qubits, paving the way for their integration into advanced quantum devices.