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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2010.03.25

Atomistic control and stability of molecular junctions: ab initio structure prediction via transport observables

F. Pump, C. Toher, and G. Cuniberti

DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)

2010.03.25; (H 21) Regensburg, Germany

The electronic transport properties of molecular junctions are very sensitive to the molecular structure and the contact configuration. We present, using the nonequilibrium Green function formalism in combination with DFT [1], the results of our calculations related to recent experiments investigating the interplay of contact structure and electronic transport characteristics of molecular systems. We focus on STM-experiments involving single PTCDA [2] and fullerene molecules and on investigations on the long-term behavior of the transport properties of terphenylene and terthiophene molecules in mechanically controllable break-junctions [3]. The STM-setup allows for an enhanced control over the contact geometry using the tip as one of the electrodes which enables the investigation of both the electronic and geometric structure of the junction. Our calculations allow for the systematic investigation of the effect of the contact geometry and the molecular configuration on the transport properties of molecular junctions, which should in turn improve the agreement between theory and experiment.
[1] A. Pecchia and A. Di Carlo, Rep. Prog. Phys. 67, 1497 (2004).
[2] F. Pump et al., Appl. Phys. A 93, 335 (2008).
[3] D. Dulic, F. Pump, S. Campidelli, P. Lavie, G. Cuniberti, and A. Filoramo, Ang. Chem. Int. Ed. 48, 8273 (2009).

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