On the single-atom conductance of Ti

Abstract

Using non-equilibrium Green's function method, we have theoretically investigated electron transmission through [0001]-, [112S0]-, and [1100]-oriented single-atom contacts (SACs) of Ti and found that all these SACs show transmission 2. 3-2. 4 at the Fermi level. The transmission sensitively varies with small perturbations of contact geometry but maintains its likeliest value at ∼2. Our results are compared with the experimental conductance histogram of Ti observed in our previous work (e-J. Surf. Sci. Nanotech. 12, 1 (2014)).