Since few years, several quantum transport experiments employing unimolecular systems have been proven. Some of related emerging phenomena, however, are still missing sound theoretical explanations. Principal limitations include the nature of the molecule-to-electrode contacts as well as the commonly used `static' and single particle description of molecular bridges. Molecules, indeed, are correlated flexible objects and indeed their nuclear `dynamics' plays in general a fundamental role in charge transfer as well as transport mechanisms. In this talk, I will give an overview on the role of contacts, charging, vibrations and inelastic transport in molecular systems, and show how such phenomena do dramatically affect the overall conduction properties of molecular junctions.
[1] Introducing Molecular Electronics, G. Cuniberti, G. Fagas, and K. Richter (Eds.), Lecture Notes in Physics ,680 (Springer, Berlin and Heidelberg, 2005).
[2] S. Gorantla et al., Enhanced pi-pi interactions between a C60 fullerene and a buckle bend on a double-walled carbon nanotube, Nano Research 3, (2010).
[3] R. Gutierrez et al., Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches, Physical Review Letters 102, 208102 (2009).
[4] D. Dulic et al., Controlled stability of molecular junctions, Angewandte Chemie 48, 8152 (2009).
[5] E. Shapir et al., Electronic structure of single DNA molecules resolved by transverse scanning tunneling spectroscopy, Nature Materials 7, 68 (2008).
[6] M. del Valle et al., Tuning the conductance of a molecular switch, Nature Nanotechnology 2, 176 (2007).