Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen.

We present a careful analysis of the electron transport in a variety of steroid derivatives attached among Au (111) electrodes. Our discussion is based on the non-equilibrium Green's function formalism coupled to the density functional theory, as well as appropriate parameters, such as the current-voltage behavior, differential conductance, rectification ratio, transmittance, the projected density of states, and the corresponding eigenchannels. The systems investigated present antagonistic features.