Based on the combination of novel carbon material graphynes (GYs) and superalkalis (OM₃), a class of GY superalkali complexes, OM₃⁺@(GY/GDY/GTY)⁻ (M = Li, Na, and K), has been designed and investigated using the density functional theory method. Computational results reveal that these complexes with high stability can be regarded as novel superalkali salts of GYs due to electron transfer from OM₃ to GYs. For second‐order nonlinear optical response, these superalkali salts exhibit large first hyperpolarizabilities (β₀). Two essential effects on β₀ values are found, namely, the atomic number of alkali atom in superalkali and the pore size of GY. Integrating the two effects, the selected combination of OLi₃ with large pore size graphtrigne (GTY) can lead to a considerable β₀ value (6.5 × 10⁵ au), which is a new record for superatom‐doped GYs. In the resulting complex, the OLi₃ unit is located at the center of the pore of GTY, forming a planar structure with the highest stability among these salts. Besides large β₀ values, these superalkali salts of GYs have a deep‐ultraviolet working region; hence, they can be considered a kind of high‐performance deep‐ultraviolet NLO molecule.

中文翻译：

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碱原子的原子序数和石墨烯的孔径对石墨烯OM3 + @ GYs-（M = Li，Na和K）的超碱金属盐的二级非线性光学响应的​​影响

基于新型碳材料石墨烯（GYs）和超碱金属（OM ₃）的组合，一类GY超碱金属配合物OM ₃ ⁺ @（GY / GDY / GTY）^-（M = Li，Na和K）具有使用密度泛函理论方法进行了设计和研究。计算结果表明，由于电子从OM ₃转移到GYs ，这些具有高稳定性的络合物可被视为GYs的新型超碱盐。二阶非线性光学响应，这些superalkali盐表现出大的第一超极化（β ₀）。两个基本作用β ₀得到的值，即超碱中碱原子的原子数和GY的孔径。积分这两种效果，OLI的所选择的组合₃与大孔径graphtrigne（GTY）可以导致相当大的β ₀的值（6.5×10 ⁵ AU），其是用于掺杂的超原子-GYS一个新的记录。在所得的络合物中，OLi ₃单元位于GTY的孔的中心，形成在这些盐中具有最高稳定性的平面结构。除了大β ₀值，GYS的这些superalkali盐具有深紫外线的工作区域; 因此，它们可以被认为是一种高性能的深紫外NLO分子。