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45. 


Incoherent electron-phonon scattering in octanethiols



A. Pecchia, A. Di Carlo, A. Gagliardi, S. Sanna, T. Frauenheim, and R. Gutiérrez

Nano Letters 4, 2109 (2004)

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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doi absolute link10.1021/nl048841h
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IF(2004): 8.449


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