Pecchia, Alessandro and Carlo, Aldo Di and Gagliardi, Alessio and Sanna, Simone and Frauenheim, Thomas and Gutiérrez, Rafael (2004) Incoherent electron-phonon scattering in octanethiols. Nano Letters 4 (11), pp. 2109-2114.
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Other URL: http://dx.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.
|Institutions:|| Physics > Institute of Theroretical Physics > Retired Professors > Group Gianaurelio Cuniberti|
Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
|Projects:||Volkswagen Stiftung: Molecular Computing|
|Subjects:||500 Science > 530 Physics|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||20 Mar 2007|
|Last Modified:||20 Jul 2011 21:01|