The Center’s main phase I goal is to develop a detailed, actionable and fundamental understanding of the synthesis mechanism of nanothreads, to enable both synthesis scale-up and the production of new threads of diverse composition, properties, and structure. Although nanothreads are synthesized in the solid state, we will investigate their considerable potential for post-synthetic modification and application in the liquid state, given their hybrid nature, particularly for threads with heteroatoms or functional groups that may facilitate solubility. The helium compression chamber (Ange. Chem. Int. Ed. 56, 11126 (2017)) exemplifies a theoretical approach we are using to explore the energetics of molecule to nanothread reactions.
Once we can synthesize nanothreads of defined structure and composition at low enough pressures for gram quantities and then proceed to functionalize them, we will be poised to develop nanothreads as a new chemical subfield. Given the chemical versatility emerging from the slow compression approach, decades of synthesis, characterization, and applications appear imminent. Each new nanothread composition presents rich opportunities for characterization of structure, electronic properties (important for energy applications, etc.), mechanical properties (e.g., strength, thermal conductivity, etc.), modeling of reaction mechanism, functionalization, and other applications.
Through a tightly integrated program that combines expertise along the entire “pipeline” from precursor design to high-pressure synthesis to high-performance characterization and post-synthesis modification, all informed and facilitated by theory and simulation of both reaction mechanism and property calculation, the CNC team intends to set the foundations for the chemistry of nanothreads and related non-topochemical extended carbon solids as a new subfield of investigation.