New automatic method for generating atomistic models of multi-branched and arbitrary-shaped seamless junctions of carbon nanostructures

Abstract

This work proposes an original method for generating atomistic models of multi-branched and arbitrary-shaped seamless junctions of different nanostructures. Atomic frameworks of new hybrid systems with a wide variety of topological forms based on 1D and 2D structures can be obtained using this method. The topological diversity of generated hybrid systems is provided by the some features of the developed method. This method combines a triangulated nanomesh framework generation with a molecular dynamics (MD) method that allows us to generate dozens of topological configurations of the contact region of different objects. Energetically favorable junctions of carbon nanostructures, including Y- and X-shaped junctions of carbon nanotubes, a fullerene-nanotube junction, and a fullerene-graphene hybrid system are created using the developed original method.