Lecture: «Realistic modeling of carbon nanostructures: bridging the gap between theory and experimenty»

Computer simulation has played a determinant role in the explosive development of carbon nanotechnology by predicting and explaining novel electronic properties in carbon nanomaterials. Through the years (and in a more modest scale) we have used and developed different models to explain complex experimental results involving different carbon-based systems.

We will show how experimental data can be accounted by different models. We will also present and discuss cases where accurate dispersion is fundamental, from the intermolecular binding in graphite and fullerene crystals to the curling of graphene in solution or the packing of functionalized graphene and the encapsulation of molecules in nanotubes. 

Figure 1. Frontier orbitals of graphene island with zig-zag borders and 9600 carbon atoms calculated with a multiscale tight-binding model.

Figure 2. Model of self-assembled stacks of functionalized graphene nanoribbons from unzipping of carbon nanotubes in solution.