Ab initio study of graphite prismatic surfaces

The structural properties of the graphite prismatic surfaces are studied using ab initio local-density-functional calculations. The armchair type prismatic surface is more stable than the zigzag prismatic, both for relaxed and unrelaxed configurations. After full ionic and electronic relaxation, the angle between carbon–carbon bonds increases at the zigzag surface. For the armchair surface, we found a strong contraction of the surface plane (8%). A simple bond scission model accounts for our results better than a tight-binding model.