Abstract
We present a generalization of the transfer Hamiltonian method to include inelastic currents due to electron-vibration coupling. This formalism is applied to CO vibrations on Cu(100). The method describes the changes in conductance across the vibrational threshold of both the inelastic (increase) and elastic (decrease) contributions, which are evaluated from electronic structure calculations of tip and sample. The most active modes are found to be the two frustrated rotations of the CO molecule. A comparison with previous results, based on the local density of states, shows that explicitly including the tip structure significantly improves the quantitative agreement with experiments. Finally, we discuss how different tip terminations affect the inelastic tunneling current.
Highlights
Since the pioneering work by Jaklevic and Lambe,[1] where the changes in conductance across a metal-metal oxide-metal tunneling junction could be referred to the vibrational modes of molecules in the tunneling barrier, the field of inelastic electron tunneling spectroscopyIETShas considerably matured.[2]
We first describe the chemisorption of CO on Cu100͒ and the frustrated rotation and C-O stretch vibrational modes
We have developed a method that permits us to include tip effects in IETS simulations at the Bardeen level of approximation using first-principles electronic structure calculations of the tip and sample wave functions
Summary
Since the pioneering work by Jaklevic and Lambe,[1] where the changes in conductance across a metal-metal oxide-metal tunneling junction could be referred to the vibrational modes of molecules in the tunneling barrier, the field of inelastic electron tunneling spectroscopyIETShas considerably matured.[2]. We describe the practical implementation of a Bardeen approach for IETS, compatible with firstprinciples electronic structure simulations of the whole system. To improve readability of the paper, the details of the theoretical formulation are presented in the Appendix. We first describe the chemisorption of CO on Cu100͒ and the frustrated rotation and C-O stretch vibrational modes. We perform the IETS analysis of the two frustrated rotations and the C-O stretch mode.
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