First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions

Details First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions

2005-02-26

arxiv.org/abs/cond-mat/0502633v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

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

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