Models of electrodes and contacts in molecular electronics.

@article{Ke2005ModelsOE,
  title={Models of electrodes and contacts in molecular electronics.},
  author={S. H. I. Ke and Harold U. Baranger and Weitao Yang},
  journal={The Journal of chemical physics},
  year={2005},
  volume={123 11},
  pages={114701}
}
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues, we report here, by using Au-benzenedithiol-Au as a model system, systematic investigations of different models for the… CONTINUE READING