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Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-08-11 , DOI: 10.1039/d0cp03381b Qing Zhang 1 , Yuanyuan Li 1 , Zexing Cao 1
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-08-11 , DOI: 10.1039/d0cp03381b Qing Zhang 1 , Yuanyuan Li 1 , Zexing Cao 1
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Oxygen migration and spectroscopic properties of coronene (C24) epoxides and persulfurated coronene (PSC) oxides have been investigated by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The rim-oxide is predicted to be more energetically favorable than the oxygen-centered configuration, and the application of an external electric field can accelerate the epoxy migration from the middle to the edge of the molecule. The predicted electronic absorptions and emissions of the C24 epoxides strongly depend on the location of oxygen. In particular, the stable edge-epoxide C24d3 has the largest radiative decay rate (kr) and the smallest non-radiative decay rate (knr), suggesting relatively strong fluorescence emission. On the contrary, absorptions and emissions of the PSC oxides are less changed, compared to those of the pristine PSC. On-the-fly trajectory surface hopping dynamics simulations reveal that the nonadiabatic S1 → S0 decay of the C24 epoxides is triggered by C–O bond stretching, and thus the radiative and nonradiative features depend on the C–O bond strength. The present results indicate that the oxygen diffusion on the basal plane of graphene oxides is easily tuned by the external electric field and their optoelectronic properties show a notable oxygen-site dependence.
中文翻译：
环氧乙烷及其过硫酸化衍生物的氧迁移和光学性质：深入了解电场效应和氧位置依赖性。
通过使用密度泛函理论（DFT）和随时间变化的密度泛函理论（TD-DFT），研究了环氧乙烷（C24）和过硫酸化环氧乙烷（PSC）的氧迁移和光谱性质。预测边缘氧化物比以氧为中心的构型在能量上更有利，并且施加外部电场可以加速环氧树脂从分子的中部到边缘的迁移。预计的C24环氧化物的电子吸收和释放在很大程度上取决于氧的位置。特别地，稳定的边缘环氧化物C24d3具有最大的辐射衰减率（k r）和最小的非辐射衰减率（k nr）。），表明荧光发射相对较强。相反，与原始PSC相比，PSC氧化物的吸收和排放变化较小。飞行轨迹的表面跳跃动力学模拟表明，C–O键的拉伸触发了C24环氧化物的非绝热S 1 →S 0衰减，因此辐射和非辐射特征取决于C–O键的强度。目前的结果表明，氧在石墨烯氧化物基面上的扩散很容易被外部电场调节，并且其光电性能显示出明显的氧位依赖性。
更新日期：2020-09-16
中文翻译：
环氧乙烷及其过硫酸化衍生物的氧迁移和光学性质：深入了解电场效应和氧位置依赖性。
通过使用密度泛函理论（DFT）和随时间变化的密度泛函理论（TD-DFT），研究了环氧乙烷（C24）和过硫酸化环氧乙烷（PSC）的氧迁移和光谱性质。预测边缘氧化物比以氧为中心的构型在能量上更有利，并且施加外部电场可以加速环氧树脂从分子的中部到边缘的迁移。预计的C24环氧化物的电子吸收和释放在很大程度上取决于氧的位置。特别地，稳定的边缘环氧化物C24d3具有最大的辐射衰减率（k r）和最小的非辐射衰减率（k nr）。），表明荧光发射相对较强。相反，与原始PSC相比，PSC氧化物的吸收和排放变化较小。飞行轨迹的表面跳跃动力学模拟表明，C–O键的拉伸触发了C24环氧化物的非绝热S 1 →S 0衰减，因此辐射和非辐射特征取决于C–O键的强度。目前的结果表明，氧在石墨烯氧化物基面上的扩散很容易被外部电场调节，并且其光电性能显示出明显的氧位依赖性。
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