Electrode Configurations and Coupling Modes in Organic Molecular Electronic Transport

With ab initio theory and elastic scattering Green's function method,electronic transport of organic molecule 1,4-phenylene diisocyanide is investigated with two electrode configurations and coupling modes.Coupling properties,electronic transport spectrums,positions of turning-on voltage,distributions of conductance platform,and responses of current with different configurations and couplings are studied.Coupling coefficients,height of conductance platform and current can be affected by changing the distance between two electrodes.