Abstract
In the present work we investigate the influence of molecular vibrations on the tunneling of electrons through a molecular wire, sandwiched in between two gold contacts. The molecular vibrations are treated quantum-mechanically and an electron-phonon coupling is derived starting from a DFT-based Hamiltonian expressed on local orbitals. The electron-phonon coupling is treated in perturbation theory within the non-equilibrium Green's functions formalism and to first order Born approximation. Coherent and incoherent tunneling probabilities are computed from which we deduce that the electron-phonon scattering can be important in molecular wires. ©2004 IEEE.