Influence of vibrations on electron transport through nanoscale contacts

Abstract

In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn-Sham operator with respect to nuclear displacements with coupled-perturbed Kohn-Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate electron-vibration coupling constants. We apply our approach to describe inelastic electron tunneling spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octane-dithiol and octane-diamine single-molecule junctions we discuss the influence of the anchoring group and mechanical stretching on the inelastic electron tunneling spectra.

13 pages, 5 figures

References in corpus (10)

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Cited by in corpus (10)

• Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures
• Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
• Transport mirages in single-molecule devices
• Dynamical Coulomb Blockade as a Local Probe for Quantum Transport
• Kondo effect in binuclear metal-organic complexes with weakly interacting spins
• Effects of vibrational anharmonicity on molecular electronic conduction and thermoelectric efficiency
• Extracting the Transport Channel Transmissions in Scanning Tunneling Microscopy using the Superconducting Excess Current
• Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering
• Influence of electron-vibration interactions on electronic current noise of atomic and molecular junctions
• A minimal model of inelastic tunneling of vibrating magnetic molecules on superconducting substrates