Electronic Energy Relaxation in a Photoexcited Fully Fused Edge Sharing Carbon Nanobelt

Carbon nanobelts are cylindric molecules composed of fully fused edge sharing arene rings. Owing to their aesthetically appealing structures, they acquire unusual optoelectronic properties potentially suitable for a range of applications in nanoelectronics and photonics. Nevertheless, the very limited successes in their synthesis make their photophysical properties remain largely unknown. Compared to carbon nanorings (arenes linked by single bonds), strong structural rigidity of nanobelts prevent significant deformations away from the original high symmetry conformation and, therefore, impacts their photophysical properties. Herein, we study the photoinduced dynamics of a successfully synthetized belt segment of (6,6)CNT (carbon nanotube). Modeling this process with non-adiabatic excited state molecular dynamics simulations uncovers the critical role played by the changes of excited state wave function localization on the different types of carbon atoms. This allows a detailed description of the excited state dynamics and spatial exciton evolution throughout the nanobelt scaffold. Our results represent detailed information on excited state electronic properties and internal conversion rates potentially useful for designing nanobelts for nanoelectronic and photonic applications.