Abstract :
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding spd model Hamiltonian in the unrestricted Hartree–Fock approximation. For some specific stoichiometric compositions, Cu atoms occupy the surface, while Co atoms prefer to stay in the interior, forming the perfect coated multishell structures. The outer Cu layers lead to substantial variations in the magnetic moment of interior Co atoms, depending on the structure and thickness of Cu layers. In particular, single Co atom row at the center of nanowire is found to be nonmagnetic when coated with two Cu layers. All the other Co nanowires in the coated Cu shell are still magnetic but the magnetic moments are reduced as compared with Co nanowires without Cu coating. The interaction between Cu and Co atoms induces nonzero magnetic moment for Cu atoms.
