Optical Physical Mechanisms of Helicene Carbon Nanohoop with Möbius Topology

Abstract

AbstractOptical 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.