With density functional theory(DFT) and elastic scattering Green's function method,electronic transport of alkanemonothiol molecular membranes were simulated theoretically.It shows that conductive ability of molecular membranes increased 2 to 3 orders of magnitude than that of a single molecule due to interaction between molecules.Conductive ability of a molecular junction increases with increasing external force.Increase of current is mainly due to increased probability of tunneling within and between chains in a molecular junction.The increased probability is caused by coupling enhancement between molecule and electrode and between molecules.

With ab initio theory and elastic scatering Green's function method,current and conductance of heterocyclic molecular isomers are investigated.It shows that expending orbits and coupling coefficients have dominant influence on electronic transport of molecular systems.Positions of nitrogen atoms and terminal atoms in molecules affect expending of molecular orbits and coupling degree,which results in difference in electronic transport.