Atomistic simulations of low-density nanoporous materials: Carbon nanofoams

Abstract

Atomistic simulations give new insights into the properties of carbon nanofoams, a low-density nanoporous and nanostructured material. It is shown that agglomeration, crosslinking, and deformation, processes that are often ignored in theoretical descriptions of nanomaterials, have a dramatic effect on their properties. A most striking finding is that nanofoams composed exclusively of semiconducting nanostructures turn out to be metallic with high conductivity and optical absorptance. The underlying mechanism may explain relevant observations in other nanoporous materials. The simulated structures contain trivalent carbon atoms, suggested earlier to be a major source of magnetism in these materials.