Functionalized diamond nanothreads from benzene derivatives

Diamond nanothreads (DNTs) are fully sp³-bonded one-dimensional carbon nanostructures, synthesized recently through compression of crystalline benzene. They possess outstanding mechanical strength, suitable for the development of novel nanostructured reinforced materials. In this article, we use density functional theory calculations to investigate the feasibility and physical properties of functionalized DNTs. We show that the stacking and covalent bonding of benzene derivative molecules (toluene, aniline, phenol and fluorobenzene) may lead to stable configurations analogous to benzene-derived DNTs, with functional groups (-CH₃, -NH₂, -OH, -F) covalently attached to the surface. The same principle was also applied to pyridine, an aromatic heterocyclic compound, resulting in DNTs containing N heteroatoms within the sp³ C-C chain. We show that the mechanical properties remain practically unaltered compared to the original material, and that the electronic properties can be tuned upon functionalization. The presence of polar functional groups on DNT surfaces are expected to affect their compatibility with other materials and solvents, enabling the development of novel processes and technological applications using DNTs.