Ab initio study of magnetic nanopatterning of a hybrid transition metal dichalcogenides/Ir(111) system via magnetic clusters

In this theoretical study we scrutinized how the interaction between a magnetic cluster made of three Fe atoms and a MoS2 monolayer adsorbed on Ir(111) reciprocally modifies their structural, electronic, and magnetic properties. From the structural point of view, the sulfur atom directly coordinated by the Fe cluster is pulled out of MoS2 on Ir(111) while this behavior is not present for a freestanding MoS2 single layer. Interestingly, this observation implies that Ir(111) catalyzes such a structural change in MoS2 upon the magnetic cluster adsorption. Besides this, from the magnetic point of view, the sulfur atom lifted from the transition metal dichalcogenide (TMD) monolayer acquires a small magnetic moment and forms together with the Fe atoms a reactive local heterogeneous chalcogene-transition metal magnetic unit that can be employed to functionalize TMD-based hybrid systems.