1. School of Mathematics and Physics, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China 2. Orient Scientific Software (Beijing) Technology Ltd, Beijing, China 3. Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technology Institution Physical and Chemistry, Chinese Academy of Sciences, Beijing 100190, China 4. College of Science, Liaoning Petrochemical University, Fushun 113001, China
The first successful synthesis of fully fused and fully conjugated Möbius carbon nanobelts (CNBs) has attracted considerable attention. However, theoretical calculations based on such π-conjugated Möbius CNB are still insufficient. Herein, we theoretically investigated molecular spectroscopy of Möbius CNBs without and with n-butoxy groups via visualization methods. The results show that the presence of n-butoxy groups can significantly affect Möbius CNBs’ optical performance, changing electron-hole coherence and enhancing two-photon absorption cross-sections. Our work provides a deeper understanding of photophysical mechanisms of Möbius CNBs in one- and two-photon absorption and reveals possible applications on optoelectronic devices.
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