Investigation of the Magnetic and Electronic Properties of Copper Nanocluster Cu14 Contaminated with Fe, Ni and Co

We have presented density functional calculations of the electronic structures and magnetic properties of bimetallics nanoclusters Cu14-nMn (n=1-3) (M=Fe, Ni and Co) in the FCC crystal structure. For the calculations of the physical properties of the compounds, we have used the full potential linearized augmented plane wave method. The magnetic nature, semiconducting, half metallicity and metalloid of transition metals clusters in the FCC crystal structure are investigated. Results show that studied systems have ferromagnetic properties against Cu14Cluster. It is found that band gap of the clusters decreases with doping of atoms compared to pure cluster Cu14, Particularly for Fe. These calculations show that Cu14 and Cu12Co2 are metals, while Cu13Fe, Cu12Fe2, Cu13Co, Cu11Co3 and Cu11Ni3 are half-metals and Cu11Fe3 and Cu12Ni2 are metalloid. Between these clusters, Cu13Ni is semiconductor. The spin polarization and the magnetic moment of the systems are dependent on number and type of the host transition metal atoms. The Cu13Ni has maximum spin polarization and stability. These results provide a new candidate for applications this series of compounds as dilute magnetic clusters and half-metal in spintronic devices.