An open-source code to generate carbon nanotube/graphene junctions.

Carbon nanotube (CNT)/graphene nanostructure has the potential to extend the superior mechanical, thermal, and electrical properties of graphene from two dimensions to three. While the theoretical investigation of CNT/graphene nanostructure based on atomistic modeling is garnering great attention, an open-source numerical tool to generate covalently bonded CNT/graphene junctions is still in lack for material scientists. In this work, a pathfinding algorithm is used to exhaust all possible configurations on graphene to seamlessly connect to a given CNT. The least squares approach method follows to sort out the configuration with minimum energy. The combined methods are able to generate CNT/graphene junction for any CNT type (m, n). Molecular dynamics simulation further reveals that the formed junctions are thermodynamically stable, and thus ready to serve as basic block for a CNT/graphene network. By providing an easy-to-use numerical tool in the form of MATLAB code, the intention is to free material scientists from the tedious preparation of atomic configuration. [ABSTRACT FROM AUTHOR]