Grand Séminaire d'Institut

Friday 25 March 2011 à 10h30.

Functionalization of Carbon Nanostructures: simulation versus experiment

''The functionalization of carbon nanostructures is a major focus of current research which aims incorporate new properties on the pristine nanomaterials looking for their application technology effectively. This talk will be addressed to the main forms of functionalization of carbon nanostructures such as graphene, nanotubes and fullerenes. The functionalization of the nanostructures will be demonstrated by relating the results of computer simulation from first principles calculation, based on density functional theory, with experimental results of development and characterization of these systems. It will be evident the qualitative correlation between the theoretical and experimental results of the nanosystems. More specifically, we detail the interaction of nanotubes, fullerenes and graphene systems interacting with molecules that can be donors and acceptors of electronic charge, toxic molecules, and molecules of biological interest.''