First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions

摘要: A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied a realistic junction with an octanedithiolate embedded between two gold contacts in combination hybrid density functional calculations. The calculated spectra are excellent agreement recent experimental results. Strong temperature dependence IETS also reproduced. shown that extremely sensitive intra-molecular conformation and molecule-metal contact geometry.