We have developed Monte Carlo based algorithms to produce realistic models of complex carbon nanostructures with nontrivial curvature, including fullerene junctions between nanotubes. The models are constructed by first analytically defining curved surfaces and then optimizing the configuration of carbon atoms on these surfaces using a realistic interatomic potential. We illustrate our method by generating several previously proposed and also new types of structures, which all show realistic physical properties. Our method is not limited to these structures and can be used to generate large models of nanostructured materials with complex surface geometries and porous structure on the nano-scale.
Petersen, T., Snook, I., Yarovsky, I., & McCulloch, D. (2005). Monte Carlo based modeling of carbon nanostructured surfaces. Physical Review B, 72(12), 125417-1 - 125417-12. https://doi.org/10.1103/PhysRevB.72.125417