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).