Simulations of inelastic tunnelling in molecular bridges

We, present results for a simulated inelastic electron tunneling spectra for octanedithiol chemisorbed on gold electrodes from calculations using the gDFTB code [1]. The geometric and electronic structure is obtained from calculations using a local basis density functional scheme and a non-equilibrium Green's function formalism is employed to deal with the transport aspect of the problem. The calculated spectra show good agreement with experimental results and suggest further details in the assignment and characterization of such spectra.