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DIPC–PAMS theory workshop

Towards reality in modelling of molecular electronics

June 13-17, 2016 ▪ Donostia-San Sebastián, Spain

Invited talk

Transport in molecular junctions beyond the coherent picture

A. Pecchia1, J. Lykkebo2, G. Penazzi3, G. Romano4, A. Gagliardi5, and G. C. Solomon2

1Consiglio Nazionale delle Ricerche, ISMN, Via Salaria Km 29.6, 00017 Monterotondo, Rome, Italy

2Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark

3BCCMS, Bremen Centre of Computational Materials Sciance, Univ. Bremen, Germany

4Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA

5Technische Universität München, Electrical Engineering and Information Technology, Arcisstr. 21, 80333 München, Germany

Molecular electronics has opened many field of research and it is still a rather lively subject of investigations across Europe. In this talk coherent and incoherent transport in molecular junctions based on the non-equilibrium Green's function formalism and the density-functional tight-binding method will be discussed [1]. Transport in controlled STM junctions can lead to unexpected transport behaviors due to conformational changes of the molecule induced by the tip. The interplay between interference and electron-vibron scattering in cross-conjugated molecules will be presented [2-4].

[1] A. Pecchia, G. Penazzi, L. Salvucci, and A. Di Carlo, New Journal of Physics 10, 065022 (2008).

[2] J. Lykkebo, A. Gagliardi, A. Pecchia, and G. C. Solomon, ACS Nano 7, 9183-9194 (2013).

[3] J. Lykkebo, A. Gagliardi, A. Pecchia, and G. C. Solomon, J. Chem. Phys. 141, 124119 (2014).

[4] J. Lykkebo, G. Romano, A. Gagliardi, A. Pecchia, and G. C. Solomon, J. Chem. Phys. 144 (2015).