In this work, a series of molecules decorated with Li atom and donor/acceptor have been theoretically designed based on bicorannulenyl molecule, where incorporating Li and different substitution are used as an effective strategy for enhancing nonlinear optical response. The mixed method is constructed through incorporating the Li and NO₂/NH₂ substitution. To ensure accuracy, results were compared with another two functionals. As expected, data from three different functional approximations indicate that these molecules have large first hyperpolarizability. The calculation proves that these molecules exhibit large first hyperpolarizability in the range of 1956–37,758 au. For Li doped systems, by analyzing NBO, charge transfer occurs in studied molecules, which helps to get large nonlinear optical response. It is revealed that when Li atom is introduced into the molecule with only NO₂/NH₂ substitution, the first hyperpolarizability increases significantly. Compared with Li doped and NO₂ substitution, incorporating Li and NH₂ substitution can be more powerful in increasing the first hyperpolarizabilities of bicorannulenyl molecule. In addition, the number of NH₂ substitutions can more effectively enhance the first hyperpolarizability. We hope that this study could provide a new idea for designing nonlinear optical materials using bicorannulenyl molecule.

中文翻译：

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基于双corannulenyl分子设计具有相当大的非线性光学响应的​​新型材料。

在这项工作中，理论上设计了一系列基于双corannulenyl分子装饰着Li原子和供体/受体的分子，其中结合Li和不同的取代被用作增强非线性光学响应的​​有效策略。通过掺入Li和NO ₂ / NH ₂来构造混合方法替代。为了确保准确性，将结果与其他两个功能进行了比较。不出所料，来自三个不同功能近似值的数据表明这些分子具有较大的第一超极化能力。计算证明，这些分子在1956–37,758 au的范围内表现出较大的首次超极化能力。对于掺锂的系统，通过分析NBO，电荷转移发生在所研究的分子中，这有助于获得较大的非线性光学响应。揭示了当仅以NO ₂ / NH ₂取代将Li原子引入分子中时，第一超极化率显着增加。与掺锂和NO ₂替代相比，掺入了Li和NH ₂取代在增加双皮质环烯基分子的第一个超极化能力方面可能更强大。另外，NH ₂取代的数目可以更有效地增强第一超极化性。我们希望这项研究能够为使用双氢化碳环烯基分子设计非线性光学材料提供新的思路。