Molecular Nanocarbons as Function-Encoding Units: From Atomistic Precision to Collective Function

Abstract Molecular nanocarbons are atomically precise fragments of extended carbon allotropes whose significance lies not simply in structural exactness, but in the ability to encode function into defined molecular variables and carry that information into operating materials. This Review examines molecular nanocarbons as function-encoding units across electronic and ion-coupled transport, excited-state and photonic behavior, electrochemical energy storage and redox functions, catalysis, biointerfaces and biomolecular recognition, and collective-state and porous-material functions. Rather than cataloguing performance, we ask how molecular information encoded in topology, curvature, edge sequence, heteroatom placement, redox units, dipoles, recognition motifs, and packing geometry is preserved or amplified through assembly and interfaces, and ultimately read out as function. Across these areas, recurring bottlenecks define a precision-to-function gap when processing or operating conditions erase molecular control. We therefore advocate a function-first, closed-loop design strategy in which operating environments guide molecular architecture and synthesis is integrated with assembly, operating-state characterization, computation, and performance. Molecular precision is thus not the endpoint of nanocarbon chemistry, but the starting point for programmable collective function.