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三重扭曲莫比乌斯碳纳米带的光电性质及其异构纳米材料的设计

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

作者信息

Yao Cailian, Wang Tao

机构信息

College of Science, Liaoning Petrochemical University, Fushun 113001, China.

出版信息

Molecules. 2024 Sep 29;29(19):4621. doi: 10.3390/molecules29194621.

DOI:10.3390/molecules29194621
PMID:39407551
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11477768/
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.

摘要

三重扭曲莫比乌斯碳纳米带（TMCNB）具有极其独特的几何和电子结构，因此有望展现出优异的光学性质。本文通过整合量子化学计算和波函数分析方法，对TMCNB的单光子吸收（OPA）和双光子吸收（TPA）特性、芳香性和圆二色性进行了深入研究。受此结构启发，我们进一步对其进行变形以构建一种新型结构MCNB2，并验证了该结构的稳定性，从而证实了其合理性。由于结构变化会导致光学性质不同，我们还对MCNB2的吸收特性和圆二色性进行了理论分析。本研究结果为手性光电子材料的设计和构建提供了重要的理论基础。

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