Fullerene-like structure of activated carbons

The structure of the commercial activated carbons AX21 and BP71 has been studied using the high-energy X-ray diffraction and molecular dynamics techniques. The diffraction measurements were carried up to a maximum value of the scattering vector K-max=24 angstrom(-1). The obtained diffraction data have been converted to a real space representation in the form of the radial distribution function. Structural models containing 2 and 4 graphene layers, approximately 16-20 angstrom in size, were computer generated and then relaxed using the reactive empirical bond order potential for carbon-carbon interactions and the Lennard-Jones potential with parameters for inter-layer interactions. The molecular dynamics simulations were performed at 300 K to account for the thermal oscillations. For Such models the intensity and radial distribution functions were computed. The correctness of the models was verified by comparison of the simulations with the experimental data both in real and reciprocal space. The effects of hydrogen, saturating dangling bonds of edge atoms, the presence of non-six membered rings and the sp(3) defects on the resulting structure were investigated.