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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 MoS 2 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 MoS 2 on Ir(111) while this behavior is not present for a freestanding MoS 2 single layer. Interestingly, this observation implies that Ir(111) catalyzes such a structural change in MoS 2 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.