Simulation of Single Molecule Inelastic Electron Tunneling Signals in Paraphenylene-Vinylene Oligomers and Distyrylbenzene[2.2]paracyclophanes

Inelastic resonances in the electron tunneling spectra of several conjugated molecules are simulated using the nonequilibrium Greens function formalism. The vibrational modes that strongly couple to the electronic current are different from the infrared and Raman active modes. Spatially resolved inelastic electron tunneling (IET) intensities are predicted. The simulated IET intensities for a large distyrylbenzene paracyclophane molecule are in qualitative agreement with recent experimental results.