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We analyze how functionality could be obtained within single-molecule devicesby using a combination of non-equilibrium Green's functions and ab-initiocalculations to study the inelastic transport properties of single-moleculejunctions. First we apply a full non-equilibrium Green's function technique toa model system with electron-vibration coupling. We show that the features inthe inelastic electron tunneling spectra (IETS) of the molecular junctions arevirtually independent of the nature of the molecule-lead contacts. Since thecontacts are not easily reproducible from one device to another, this is a veryuseful property. The IETS signal is much more robust versus modifications atthe contacts and hence can be used to build functional nanodevices. Second, weconsider a realistic model of a organic conjugated molecule. We use ab-initiocalculations to study how the vibronic properties of the molecule can becontrolled by an external electric field which acts as a gate voltage. Thecontrol, through the gate voltage, of the vibron frequencies and (moreimportantly) of the electron-vibron coupling enables the construction offunctionality: non-linear amplification and/or switching is obtained from theIETS signal within a single-molecule device.

Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions