Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Aux (x = 6, 12)

Abstract

In this work we present the results of relativistic DFT calculations of magnetic moments for manganese inserted into a gold ring (Mn@Au₆) or a cage-like structure (Mn@Au₁₂) both pristine and n-thiolated. Optimization has been carried out to obtain different isomers always favouring the endohedral gold clusters with Mn inside. For the total magnetic moment (from electronic population analysis) verification of the jellium model has been performed in each case. It is concluded that the magnetic moments arise largely from the doped manganese atom and that thiolation can modulate its value, which is not present in the pure form. In the Mn@Au₁₂ clusters we observed the formation of a hole in their structure; this could be a characteristic of insertion of a highly ferromagnetic dopant in some metal clusters, such as gold, and this could act as a precursor of the formation of gold magnetic nanotubes.