Theoretical analysis on the electronic transport properties of naphthalene molecule device

By using ab initio theory and elastic scattering Green’ s function method,the electronic structure of naphthalene molecule system are investigated,so do the conductance and the current.The numerical results show that the types of the molecular electronic transport orbitals and the coupling between molecule and electrodes will be influenced by the positions of functional group,and then the electronic transport properties of molecular devices will be changed.