Based on the density functional theory and the non-equilibrium Green’s function method, a theoretical study of electron transport in the CO molecular contact system is presented. The variation of the differential conductance with the bias voltage was calculated. The transmission resonance channels are related to the local states in the contact region. The effect of the charge transfer between the CO molecule and the electrodes on the transport properties of the system was discussed.

Key words: molecular contact, electronic transport, transmission spectrum, projected density of state