Optoelectronic Properties of Triply Twisted Möbius Carbon Nanobelt and the Design of Its Isomeric Nanomaterials

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2024 Oct 16

PMID 39407551

Authors

Cailian Yao

Tao Wang

Affiliations

Soon will be listed here.

Abstract

The triply twisted Möbius carbon nanobelt (TMCNB) possesses an extremely distinctive geometric and electronic structure and therefore is anticipated to demonstrate outstanding optical properties. In this paper, through integrating quantum chemical calculations and wave function analysis approaches, in-depth studies are conducted on the one-photon absorption (OPA) and two-photon absorption (TPA) characteristics, aromaticity, and circular dichroism of the TMCNB. Inspired by this structure, we further deform it to construct a novel structure, MCNB2, and verify the stability of this structure, thereby confirming its rationality. Since variations in structure will result in dissimilar optical properties, we also undertake theoretical analyses on the absorption properties and circular dichroism of MCNB2. The outcomes of this study offer a significant theoretical foundation for the design and construction of chiral optoelectronic materials.

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