Motivated by the excellent geometric and electronic properties of recently reported triphenylene (TP), for the first time, we studied the nonlinear optical responses of superalkalis (Li₃O and Na₃O) doped triphenylene and amino (HATP), hydroxy (HHTP) and thiol (HTTP) functionalized quantum dots by using density functional theory. The geometric stabilities of eight reported complexes are measured through the interaction energies at ωB97XD/6-31+G(d,p) level of theory. Our results reveal that Li₃O@HATP and Na₃O@HATP complexes are highly stable with the interaction energies of −60.36 and −57.26 kcal/mol, respectively. The HOMO-LUMO energy gaps of TP, HATP, HHTP and HTTP are significantly varied upon complexation with M₃O which is evident by the strong charge transfer from excess electron donor superalkalis (M₃O) to the surfaces. However, the π back donation is more pronounced in M₃O@HATP complexes, revealed by the negative value of CHELPG charge transfer on M₃O. Due to the donation and back donation of charges between M₃O and HATP, the significantly high first static hyperpolarizability (β_o) and its projection to dipole moment (β_vec) are computed for M₃O@HATP complexes. The β_o of Li₃O@HATO and Na₃O@HATP complexes are 3 × 10⁴ au. The β_o of Na₃O@HHTP complex is surprisingly high (1 × 10⁵ au) which is justified by the two-level model. Moreover, the NLO responses of co-doped Li₃O/Na₃O and mixed functional groups TP-quantum dots are also computed. Among them, the maximum β_o (5 × 10⁴) is observed for the Na₃O@AHTP complex. Finally, the TD-DFT calculations reveal that the reported complexes show excellent transparency in the ultraviolet region especially M₃O@HATP and Na₃O@HHTP complexes.

受最近报道的苯并苯 (TP) 优异的几何和电子特性的启发，我们首次研究了超碱 (Li ₃ O 和 Na ₃ O) 掺杂的苯并氨基 (HATP)、羟基 (HHTP)的非线性光学响应和硫醇 (HTTP) 使用密度泛函理论功能化量子点。八种报道的配合物的几何稳定性是通过 ωB97XD/6-31+G(d,p) 理论水平的相互作用能来测量的。我们的结果表明，Li ₃ O@HATP 和Na ₃ O@HATP 复合物高度稳定，相互作用能分别为-60.36 和-57.26 kcal/mol。TP、HATP、HHTP 和 HTTP 的 HOMO-LUMO 能隙在与 M 络合时发生显着变化₃ O 从过量的电子供体超碱 (M ₃ O) 到表面的强电荷转移是显而易见的。然而，π回捐赠M更明显₃ Ø@ HATP复合物，揭示M上CHELPG电荷转移的负值₃ O.由于对M之间收费捐款和捐赠回₃ O和HATP的显著高计算 M ₃ O@HATP 复合物的第一静态超极化率 ( β _o ) 及其对偶极矩 ( β _vec ) 的投影。Li ₃ O@HATO和Na ₃ O@HATP复合物的β _o为3 × 10 ⁴澳 Na ₃ O@HHTP 复合物的β _o惊人地高（1 × 10 ⁵ au），这由两级模型证明是合理的。此外，还计算了共掺杂的 Li ₃ O/Na ₃ O 和混合官能团 TP-量子点的 NLO 响应。其中，对于 Na ₃ O@AHTP 复合物观察到最大β _o (5 × 10 ⁴ ) 。最后，TD-DFT 计算表明，报道的配合物在紫外区表现出优异的透明度，尤其是 M ₃ O@HATP 和 Na ₃ O@HHTP 配合物。