Computer Modeling of Nanoporous Materials: An ab initio Novel Approach for Silicon and Carbon

Carbon and silicon have been consistently proposed as elements useful in the generation of porous materials. Carbon has been insistently postulated as a promising material to store hydrogen, and crystalline silicogermanate zeolites have recently been synthesized and are being considered in catalytic processes. In the present work we report an approach to generating porous materials, in particular porous carbon and silicon, which leads to the existence of nanopores within the bulk. The method consists in constructing a crystalline diamond-like supercell with 216 atoms with a density (volume) close to the real value, then halving the density by doubling the volume (50% porosity), and subjecting the resulting supercell to an ab initio molecular dynamics process at 300 K for Si, and 1000 K for carbon, followed by geometry relaxation. The resulting samples are essentially amorphous and display pores along some of the “crystallographic” directions. We report their radial distribution functions and the pore structure where prominent.