Arrangements of Carbon Nanothreads

There are many other kinds of diamond nanothreads with a structural arrangement such as carbon nanothreads rods, carbon nanothreads forests, carbon nanothreads nanomeshes, carbon nanothreads cubanes, etc. This chapter aims to introduce the structural morphology of these super nanostructures and predict their properties based on computational modeling. The computational details of molecular dynamics simulation are introduced. Carbon nanothreads rods are one-dimensional structures with covalent bonding of polycyclic aromatic hydrocarbon molecules. Carbon nanothreads forests can be seen as parallel arrangements of individual diamond nanothread. Carbon nanothreads nanomeshes are two-dimensional structures with natural covalent interconnections of aligned threads. Carbon nanothreads cubanes are three-dimensional structures which have been synthesized via high-pressure, solid-state diradical polymerization of cubane. Their mechanical properties are predicted.