Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites

Carbon nanotubes (CNTs) reinforced with bismaleimide (BMI) are promising extreme materials for space exploration. Irradiation is a potential method to improve their mechanical properties, but the atomic-level details of how radiation affects CNTs are not well understood. Using density functional theory based tight-binding, we investigate interacting nanohole defects in bilayer graphene as model systems for radiation-treated, flattened CNTs. The covalent cross-linking improves the load transfer between the graphitic layers. While the nanoholes reduce the in-plane mechanical properties, they provide favorable sites for the cycloaddition reaction of BMI monomers. Our catalog of interacting nanohole defects can be used to inform mesoscopic models of irradiated CNTs.