Abstract: 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.

Key words: electrode configuration, coupling, electronic transport, conductance, current