An ab-initio theory of inelastic electron tunneling spectrum of vibrating magnetic molecules adsorbed on superconductors

We present an efficient method of calculating the vibrational spectrum of a magnetic molecule adsorbed on a superconductor, directly related to the first derivative of the tunneling IV curve. The work is motivated by a recent scanning-tunneling spectroscopy of lead phthalocyanine on superconducting Pb (100), showing a wealth of vibrational excitations, the number of which highly exceeds molecular vibrations typically encountered on normal metals. We design a minimal model which represents the inelastic transitions by the spectral function of a frontier orbital of the molecule in isolation. The model allows for an exact solution; otherwise the full correlated superconducting problem would be hard to treat. The model parameters are supplied from an ab-initio calculation, where the presence of the surface on the deformation of molecular geometry can be taken into account. The spectral function of the highest-occupied molecular orbital of the anionic PbPc^1- shows the best agreement with the experimental reference among other molecular charge states and orbitals. The method allows to include multiple vibrational transitions straightforwardly.