Incoherent electron-phonon scattering in octanethiols

Alessandro Pecchia, Aldo Di Carlo, Alessio Gagliardi, Simone Sanna, Thomas Frauenheim, Rafael Gutierrez

Research output: Contribution to journalArticlepeer-review

110 Scopus citations


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.

Original languageEnglish
Pages (from-to)2109-2114
Number of pages6
JournalNano Letters
Issue number11
StatePublished - Nov 2004
Externally publishedYes


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