A generalized Green's function theory is developed to simulate the inelasticelectron tunneling spectroscopy (IETS) of molecular junctions. It has beenapplied to a realistic molecular junction with an octanedithiolate embeddedbetween two gold contacts in combination with the hybrid density functionaltheory calculations. The calculated spectra are in excellent agreement withrecent experimental results. Strong temperature dependence of the experimentalIETS spectra is also reproduced. It is shown that the IETS is extremelysensitive to the intra-molecular conformation and to the molecule-metal contactgeometry.
展开▼
