A molecule wired: Electrostatic investigation

We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.