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Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues

preprint
submitted on 12.01.2021, 04:25 and posted on 13.01.2021, 05:40 by Zeyu Liu, Tian Lu, Aihua Yuan, Qinxue Chen, Xiufen Yan
Inspired by recent experimental observation of molecular morphology and theoretical predictions of multiple properties of cyclo[18]carbon, we systematically studied photophysical and nonlinear optical properties of cyclo[2N]carbons (N = 3−15) allotropes through density functional theory. This work unveils the unusual optical properties of the sp-hybridized carbon rings with different sizes. The remarkable size dependence of optical properties of these systems and its underlying natures are profoundly explored, and the relevance between aromaticity and optical properties are highlighted. The extrapolation curves fitted for energy level of frontier molecular orbitals, maximum absorption wavelength, and (hyper)polarizability of considered carbon rings are presented, which can be used to reliably predict corresponding properties for arbitrarily large rings. The findings in this study will facilitate the exploration of potential application of the cyclocarbons in the field of optical material.

Funding

The Natural Science Foundation of the Jiangsu Higher Education Institutions of China (Grant No. 18KJA180005)

History

Email Address of Submitting Author

sobereva@sina.com

Institution

Beijing Kein Research Center for Natural Sciences

Country

China

ORCID For Submitting Author

0000-0002-1822-1229

Declaration of Conflict of Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Version Notes

Version 1 of the Remarkable size effect on photophysical and nonlinear optical properties of all-carboatomic rings, cyclo[18]carbon and its analogues

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