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Electrode–Molecule Interface Effects on Molecular Conductance

The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.