Transport properties of iron–porphyrin molecule sandwiched between Au surfaces

The transport properties of an iron–porphyrin molecule sandwiched between Au(1 1 1) electrodes are investigated using the non-equilibrium Green’s function method based on the density functional theory, and in particular, the dependence on a terminal-atom position is studied. We consider four models for terminal-atom positions. It is found that the transport properties of the junction system are very sensitive to a terminal-atom position. We also find that the contribution of the d-orbitals of the Fe atom to the transport properties around the Fermi energy strongly changes, depending on a terminal-atom position. From these results, we propose a suitable terminal-atom position for the molecular sensor discussed in the other paper.