Despite the astonishing progresses in our ability to probe experimentally condensed matter systems at the nanometer and femtosecond space and time scales, it remains that probing the atomic and electronic processes in nanosized systems remains a challenge for experiment.

In this context, computer simulations allowing to provide informations about the stability, atomic structure, growth mechanisms, and the electronic, optical and transport properties of molecular systems, have proven very successful in rationalizing, and even predicting, experimental observations.

In this presentation, we will focus on the results of quantum simulations aiming at understanding the conducting properties of nanotubes, nanowires  and graphene modified by doping or molecular functionalization. We will discussed in particular one of the problem at the heart of nanoelectronics, namely the difficulty in maintaining good conducting properties of systems with reduced dimensionality.   

Acknowledgements:

These studies are part of a collaboration between the theory groups at Institut Néel/MCMF, the L_sim group at INAC/CEA, the CEA/LETI and the LPMCN in Lyon.