Knowing how to manipulate at the nanometric scale, a single spin, as an object carrying quantum information, presents a major technological challenge, and still remains a subject of great fundamental interest. A magnetic molecule deposited on a surface offers a unique test system to treat this subject, but it is difficult, if not impossible, to explore experimentally the too numerous open possibilities, given the huge number of possible molecule/surface combinations. This is why modeling plays an essential role in this field.
In the frame of the H2020 FET-Open project "COSMICS", a collaboration between the Technical University of Denmark (DTU), the CEMES CNRS in Toulouse and SPEC (UMR CEA-CNRS) has shown by computational methods of electronic structure and transport that iron porphyrin, deposited on a boron-doped graphene substrate, possesses remarkable properties that makes it a potential candidate for a molecular spintronic device driven solely by the application of a gate voltage. This device would therefore be worth studying experimentally.