Kavli Affiliate: Joseph M. Thijssen | Summary:We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in Scanning Tunneling Microscope setups. In our method, the entire vibrational spectrum is taken into account. Our method leads to good quantitative agreement with both […]

Kavli Affiliate: Joseph M. Thijssen | Summary:In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single molecule junctions and they can provide a similar means of identification. We present a method to efficiently calculate […]