摘要： We report a computational study of mesoscale morphology and charge transport properties of radially π-conjugated cycloparaphenylenes [n]CPPs of various ring sizes (n = 5-12, where n is the number of repeating phenyl units). These molecules are considered as structural constituents of fullerenes and carbon nanotubes. [n]CPP molecules are nested in a unique fashion in the solid state. Molecular dynamics simulations show that while intramolecular structural stability (order) increases with system size, intermolecular structural stability reduces. Density functional calculations reveal that reorganization energy, an important parameter in charge transfer, decreases as n is increased. Intermolecular charge-transfer electronic couplings in the solid state are relatively weak (due to curved π-conjugation and loose intermolecular contacts) and are on the same order of magnitude (i.e., ~10 meV) for each system. Intrinsic charge-carrier mobilities were simulated from kinetic Monte Carlo simulations; hole mobilities increased with system size and scaled as ~n4. We predict that disordered [n]CPPs exhibit hole mobilities as high as 2 cm2/Vs. A strong correlation between reorganization energy and hole mobility, i.e. μ~λ?4, was computed. Quantum mechanical calculations were performed on co-facially stacked molecular pairs for varying phenyl units and revealed that orbital delocalization is responsible for both decreasing reorganization energies and electronic couplings as n is increased.