Background: The nanoscale junction represents one of the most active classes of materials,
and they have been widely used as active materials for nanoelectronic applications.
Objective: In this study, we theoretically analyzed the transfer characteristics for a single molecule in
nanoscale junctions at room temperature.
Method: All the calculations are based on Anderson model with electron-phonon interactions. The
molecule transfer in the junction is viewed as a potential barrier crossing problem which is described
by a truncated harmonic oscillator and the inelastic electron tunneling.
Results: The transfer was done by overcoming the associated potential barrier due to a gain in energy
from the tunneling electrons. The transfer behavior of the molecule between tow leads became more
clearly visible by studying the transfer rate characteristics, which led to the numerical calculations.
Characteristic features of this study include a power-law dependence of the transfer rate with the applied
bias voltage and crossover from current-driven to thermally activated transfer by decreasing the
vibrational mode energy or increasing the temperature of the junctions.
Conclusion: Our analysis may present insight to understand the physical and chemical mechanisms of
motion and reaction of single molecule induced by inelastic tunneling electrons.