Regensburg 2004 – scientific programme

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TT: Tiefe Temperaturen

TT 27: Nanoelektronik III: Molekulare Elektronik

TT 27.7: Talk

Thursday, March 11, 2004, 11:30–11:45, H19

Role of vibrational modes in the transport through single molecules — •Juan Carlos Cuevas, Fabian Pauly, and Gerd Schön — Institut für Theoretische Festkörperphysik, Universität Karlsruhe, D-76128 Karlsruhe

With the recent advances in nanofabrication techniques it has become possible to manipulate and explore the electronic transport through individual molecules. This has posed an exciting theoretical challenge, namely the understanding of the conduction mechanisms at the molecular scale. So far, the effort has been concentrated in the analysis of the role of the electronic structure, but little has been done on the role of the internal degree of freedom of molecules. In this talk I will present our efforts to understand what are the effects of the vibrational modes in the molecular conduction. Making use of the density functional theory, we have developed an ab inito approach to describe the influence in the electrical current of the inelastic electron-phonon processes. This approach allows us to address many different questions such as (i) what makes that in some experimental situations the vibrational modes enhance the current and some others they reduce it? (ii) What are the possible signatures of these modes in the current-voltage characteristics? (iii) What are the selection rules that explain why some vibrational modes do not show up in the transport experiments?