Spin and orbital magnetism of a single 3d transition-metal atom doped into icosahedral coinage-metal clusters X12 (X = Cu, Ag, Au)

We have demonstrated the electronic structures and magnetic properties of single 3d transition metal (TM) atoms encapsulated in noble metal clusters with icosahedral symmetry in the framework of relativistic density functional theory. Orbital polarization corrections have been used to obtain an upper-estimation for orbital magnetic moments of all individual 3d atoms. The relativistic corrections are marginally affected the spin magnetic moments, whereas they induce significant orbital magnetism in TM@X-12 icosahedra. It is found that a superatomic picture has to be taken into account in order to explain the spin and orbital magnetism induced in TM@X-12 icosahedron based on the Hund's rules.