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Incoherent electron-phonon scattering in octanethiols
Pecchia, Alessandro
, Di Carlo, Aldo
, Gagliardi, Alessio, Sanna, Simone, Frauenheim, Thomas
and Gutiérrez, Rafael
(2004)
Incoherent electron-phonon scattering in octanethiols.
Nano Letters 4 (11), pp. 2109-2114.
Date of publication of this fulltext: 05 Aug 2009 13:32
Article
DOI to cite this document: 10.5283/epub.1742
Abstract
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 ...
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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| Item type | Article | ||||
| Journal or Publication Title | Nano Letters | ||||
| Publisher: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Place of Publication: | WASHINGTON | ||||
| Volume: | 4 | ||||
| Number of Issue or Book Chapter: | 11 | ||||
| Page Range: | pp. 2109-2114 | ||||
| Date | 2004 | ||||
| Institutions | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter | ||||
| Identification Number |
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| Keywords | DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING METHOD; MOLECULAR JUNCTIONS; LOGIC GATES; TRANSPORT; SIMULATIONS; AU(111); DEVICES; WIRES; C-60; | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 1742 |
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