Topological and Energetic Conditions for Lithographic Production of Carbon Nanotubes from Graphene

Density Functional Based Tight‐Binding (DFTB) molecular dynamics (MD) simulations were performed for producing carbon nanotubes from graphene nanoribbons. The constant temperature simulations were controlled with the help of Nosé‐Hoover thermostat. In our systematic study we obtained critical curvature energies and determined topological conditions for nanotube production from two parallel graphene nanoribbons. We obtained linear relationship between the curvature energy and the square of the curvature.