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Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclocarbon and Its Analogues
preprintrevised on 15.03.2021, 04:57 and posted on 15.03.2021, 11:14 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 cyclocarbon, 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.