A simple model describes the PDF of a non-graphitizing carbon

Abstract

A model for the structure of a non-graphitizing carbon is built by randomly incorporating between 0.5% and 4% non-hexagonal rings into an extended sp2 carbon sheet. The sheets are created using Cerius2 Modeling software, optimized using a DREIDING force-field, and turbostratically layered to create a three-dimensional structure. We show that the calculated pair distribution function (PDF) for models containing approximately 1% non-hexagonal rings is remarkable similar to the experimental PDF obtained from neutron scattering by a non-graphitizing carbon prepared from polyfurfuryl alcohol pyrolyzed at 1200 °C. No attempt was made to fit the model to the experimental data, and the model has no adjustable parameters except for the fraction of non-hexagonal rings.