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- W3032364558 abstract "Carbon nanobelts are cylindrical molecules composed of fully fused edge-sharing arene rings. Because of their aesthetically appealing structures, they acquire unusual optoelectronic properties that are potentially suitable for a range of applications in nanoelectronics and photonics. Nevertheless, the very limited success of their synthesis has led to their photophysical properties remaining largely unknown. Compared to that of carbon nanorings (arenes linked by single bonds), the strong structural rigidity of nanobelts prevents significant deformations away from the original high-symmetry conformation and, therefore, impacts their photophysical properties. Herein, we study the photoinduced dynamics of a successfully synthesized belt segment of (6,6)CNT (carbon nanotube). Modeling this process with nonadiabatic excited state molecular dynamics simulations uncovers the critical role played by the changes in 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 provide detailed information about the excited state electronic properties and internal conversion rates that is potentially useful for designing nanobelts for nanoelectronic and photonic applications." @default.
- W3032364558 created "2020-06-05" @default.
- W3032364558 creator A5007454153 @default.
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- W3032364558 creator A5082710891 @default.
- W3032364558 date "2020-05-28" @default.
- W3032364558 modified "2023-10-18" @default.
- W3032364558 title "Electronic Energy Relaxation in a Photoexcited Fully Fused Edge-Sharing Carbon Nanobelt" @default.
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- W3032364558 doi "https://doi.org/10.1021/acs.jpclett.0c01351" @default.
- W3032364558 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32464064" @default.
- W3032364558 hasPublicationYear "2020" @default.
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