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The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways

preprint
submitted on 07.03.2020 and posted on 09.03.2020 by Michael Deffner, Carmen Herrmann
Inelastic Electron Tunneling Spectroscopy (IETS) is a powerful tool to study the properties of molecular junctions. In particular, it is considered useful for extracting information on electron transport pathways. We explore the limits of this approach by comparing computed interatomic transmission pathways with IETS intensities for different molecular junctions, employing a new efficient implementation for evaluating IETS intensities via the mode-tracking algorithm. We find that while a correlation be- tween pathways and IETS intensities indeed holds when vibrations are clearly localized on atoms off the transport pathway, there is no such correlation for molecules with less localized vibrations, even if transport pathways only sample part of the molecule, and even if a statistical analysis over the vibrational modes is made. This could indicate that the significance of IETS signals for transport pathways is limited to molecules with localized vibrational modes.

Funding

Cluster of Excellence “Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG) - EXC 2056 - project ID 390715994

History

Email Address of Submitting Author

carmen.herrmann@chemie.uni-hamburg.de

Institution

University of Hamburg

Country

Germany

ORCID For Submitting Author

0000-0002-9496-0664

Declaration of Conflict of Interest

No conflict of interest

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