Curvature effects of nitrogen on graphitic sheets: Structures and energetics

A correlation of the nitrogen concentration on graphitic sheets with structural deformations is presented using the density functional based tight binding method (DFTB). Graphite sheets of various sizes were doped by nitrogen at different sites; either a local deviation from planarity or negative curvature is obtained. In addition, we derive a formula for constructing two sets of isomer series namely methylene cyclopentadiene and benzene to study nitrogen's role in positive curvature formation. Comparing these structures, the exact energy difference to convert a fully hexagonal network to a pentagon centered hexagonal network can be predicted systematically for infinitely large structures. (c) 2007 Elsevier B.V. All rights reserved.