Algorithms for generating defective carbon nanotubes were developed and implemented in software. The algorithms were designed to create arrays of carbon atoms that formed layers and interconnects. The parameters for construction were: Hamada indices that responded to topology (armchair, zig-zag or chiral nanotubes) and diameter, a saturated or unsaturated nature of the nanotube, the length and, most importantly, the presence of defects that could be built individually or repetitively by rotating bonds, removing atoms or adding additional carbon atoms.

Computational Algorithms for Fast-Building 3D Carbon Nanotube Models with Defects. M.Leonor Contreras, D.Ávila, J.Alvarez, R.Rozas: Journal of Molecular Graphics and Modelling, 2012, 38, 389-95