Helical shell structures of Ni-Al alloy nanowires and their electronic transport properties

Six kinds of Ni-Al alloy nanowires are optimized by means of simulated annealing. The optimized structures show that the Ni-Al alloy nanowires are helical shell structures that are wound by three atomic strands, which is very similar to the case with pure metallic nanowires. The densities of states (DOS), transmission function T(E), current-voltage (I-V) curves, and the conductance spectra of these alloy nanowires are also investigated. Our results indicate that the conductance spectra depend on the geometric structure properties and the ingredients of the alloy nanowires. We observe and study the nonlinear contribution to the I-V characteristics that are due to the quantum size effect and the impurity effect. The addition of Ni atoms decreases the conductance of the Ni-Al alloy nanowire because the doping atom Ni change the electronic band structures and the charge density distribution. The interesting statistical results shed light on the physics of quantum transport at the nano-scale. © 2007 Chinese Physical Society and IOP Publishing Ltd.