Incoherent electron-phonon scattering in octanethiols
Nano Letters 4, 2109 (2004).
A. Pecchia, A. D. Carlo, A. Gagliardi, S. Sanna, T. Frauenheim, and R. Gutierrez.
https://doi.org/10.1021/nl048841h

We investigate the influence of molecular vibrations on the tunneling of electrons through an octane-thiolate sandwiched between two gold contacts. The coherent and incoherent tunneling currents are computed using the non-equilibrium Green's functions formalism. Both the system Hamiltonian and the electron-phonon interaction are obtained from first-principles DFT calculations, including a microscopic treatment of the gold contacts. This method allows to study explicitly the influence of each individual vibrational mode and show a detailed analysis of the power dissipated in the molecular wire.

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Incoherent electron-phonon scattering in octanethiols
Nano Letters 4, 2109 (2004).
A. Pecchia, A. D. Carlo, A. Gagliardi, S. Sanna, T. Frauenheim, and R. Gutierrez.
https://doi.org/10.1021/nl048841h

We investigate the influence of molecular vibrations on the tunneling of electrons through an octane-thiolate sandwiched between two gold contacts. The coherent and incoherent tunneling currents are computed using the non-equilibrium Green's functions formalism. Both the system Hamiltonian and the electron-phonon interaction are obtained from first-principles DFT calculations, including a microscopic treatment of the gold contacts. This method allows to study explicitly the influence of each individual vibrational mode and show a detailed analysis of the power dissipated in the molecular wire.

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