Direkt zum Inhalt

Owner only: item control page
Pecchia, Alessandro ; Di Carlo, Aldo ; Gagliardi, Alessio ; Sanna, Simone ; Frauenheim, Thomas ; Gutiérrez, Rafael

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleNano Letters
Publisher:AMER CHEMICAL SOC
Place of Publication:WASHINGTON
Volume:4
Number of Issue or Book Chapter:11
Page Range:pp. 2109-2114
Date2004
InstitutionsPhysics > Institute of Theroretical Physics
Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
Identification Number
ValueType
10.1021/nl048841hDOI
KeywordsDENSITY-FUNCTIONAL THEORY; TIGHT-BINDING METHOD; MOLECULAR JUNCTIONS; LOGIC GATES; TRANSPORT; SIMULATIONS; AU(111); DEVICES; WIRES; C-60;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
Item ID1742

Export bibliographical data

Owner only: item control page

nach oben