Kinetics of 2D–3D transformations of carbon nanostructures

According to experimental investigations, carbon nanotubes and fullerenes can be formed from graphite sheets. We present here the results of the molecular dynamics simulation of the folding of a single graphite sheet. The role of defects in this process is examined. Furthermore, the possible ways of reducing the number of defects in an imperfect fullerene, such as Stone–Wales rearrangements and the addition of carbon atoms and dimers, are investigated. Based on these investigations, we estimated the temperature range within which perfect nanostructures can be obtained.