Quantum chemical study of electronic transport properties of biphenyldithiol molecular junction

Applying the elastic scattering Green's function theory in combination with the frontier molecular orbital theory for describing the surface-molecule coupling and hybrid density-function theory for geometrical and electronic structure calculations, we successfully reproduce the currentvoltage properties of the 4,4-biphenyldithiol molecular junction, which has been measured using a lock-in technique by Lee et al.¹ We also analyze the conductance characteristics of different dimensional electrodes in contact with the molecular device, and we think that the one-dimensional formula is consistent with the experiment, and that the interaction between neighboring molecules will decrease the molecular orbital energies and draw the conductance peak positions closer to experimental results.