Optical Physical Mechanisms of Helicene Carbon Nanohoop with Möbius Topology

• Published in: Chemphyschem 2023-04, Vol.24 (8), p.e202200846-n/a
• Main Authors: Li, Ning, Sun, Mengtao
• Format: Article
• Language: English
• Subjects: Carbon; Charge density; density functional calculations; helicene carbon nanohoop; möbius topology; Nanotechnology devices; Optical properties; physical mechanisms; Topology; transition density matrix
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.202200846

Optical and spectral properties of carbon nanohoop with Möbius topology is of great interest in nano‐science and nano‐technology. And it can be imagined that it has a lot of unexpected potential application prospects. However, theoretical calculations based on some figure‐of‐eight helicene carbon nanohoop with Möbius topology are still insufficient. Therefore, in this paper, we theoretically study the optical and spectral properties of figure‐of‐eight helicene carbon nanohoop with Möbius topology. Optical and spectral properties are analyzed with visualization method of transition density matrix and charge density difference, which reveal the unique characterization of carbon nanohoop with Möbius topology. Our results can not only deepen the understanding of the optical physical mechanisms of the nanorings with mobius carbons, but also provide deeper insight on optical properties and potential design on optical nanodevices. Mobius topology has a unique aromatic and aesthetic appeal, and carbon nanohoops have attracted a lot of attention due to their synthesis challenges and aesthetic structure. Using numerical calculations, the vibrational and optical properties of helicene carbon nanohoop with Mobius topology are explored.