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首页> 外文期刊>RSC Advances >Third order NLO properties of corannulene and its Li-doped dimers: effect of concave-convex and convex-convex structures
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Third order NLO properties of corannulene and its Li-doped dimers: effect of concave-convex and convex-convex structures

机译：Corannulene及其Li掺杂的二聚体的三阶NLO性质：凹凸结构的影响

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Buckybowls involving pi-pi interactions offer exciting future opportunities in terms of designing novel smart nonlinear optical (NLO) materials. Dimeric species of corannulene (C20H10), the smallest buckybowl, was considered as a model for the host-guest assemblies, which exhibited the convex-concave stacking of curved conjugated carbon surfaces. Different stacking motifs (concave-convex and convex-convex dimers) of C20H10 dimers that affect the NLO properties are the focus of our study. We performed density functional theory calculations on the structure, binding interactions, electronic absorption spectra and second hyperpolarizabilities of pi-stacking dimers of C20H10 and its Li-doped derivative. It was found that the concave-convex dimers exhibit stronger binding interactions because of larger electrostatic interactions and thus are more stable with respect to the convex-convex dimers. The doping of Li ion significantly enhances the orbital interaction between the monomers but slightly affects the spectra and the second hyperpolarizabilities of the dimers. The convex-convex dimers exhibit larger polarizabilities and second hyperpolarizabilities (gamma(zzzz)) as a result of enhanced interlayer charge transfer properties. There is an increasing linear relationship between the electronic coupling and gamma(zzzz) values. The results presented in this article provide important evidence for the convex-convex stacking motif that enhances the NLO properties of the pi-stacking dimers. Thus, controlling molecular stacking is an important way in terms of designing novel smart NLO materials.
机译：涉及pi-pi相互作用的Buckybowls在设计新颖的智能非线性光学（NLO）材料方面提供了令人兴奋的未来机会。最小的buckybowl的二聚体corannulene（C20H10）被认为是宿主-客体组件的模型，该组件表现出弯曲的共轭碳表面的凸凹堆叠。影响NLO特性的C20H10二聚体的不同堆积图案（凹凸二聚体）是我们研究的重点。我们对C20H10及其Li掺杂衍生物的π堆积二聚体的结构，结合相互作用，电子吸收光谱和第二超极化率进行了密度泛函理论计算。已经发现，由于较大的静电相互作用，凹凸二聚体表现出更强的结合相互作用，因此相对于凹凸二聚体更稳定。 Li离子的掺杂显着增强了单体之间的轨道相互作用，但是对光谱和二聚体的第二超极化率有轻微影响。由于增强的层间电荷转移特性，凹凸二聚体表现出更大的极化率和第二超极化率（γ（zzzz））。电子耦合和伽玛（zzzz）值之间的线性关系越来越大。本文提供的结果为凸-凸堆叠图案增强了pi堆叠二聚体的NLO性质提供了重要证据。因此，就设计新颖的智能NLO材料而言，控制分子堆积是一种重要的方法。

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