The interesting features in the lithium based electride motived us to explore new species with electride properties. To achieve this goal, the tetracyano-2,6-naphthoquinodimethane (TNAP) species has been used as backbone to investigate systematic addition of lithium atoms to the TNAP backbone (Li_n@TNAP (n = 1–4) species) through density functional theory (DFT) simulation. After finding the most stable geometries for each Li_n@TNAP (n = 1–4) species by full optimization process, we show their electronic-structural features in this work. In the next step, the properties of electron-density-laplacian (∇²ρ(r)), non-linear-optical (NLO), non-nuclear-attractor (NNA), and electron-localization-function (ELF) have been studied to incorporate the reported Li_n@TNAP (n = 1–4) species in two different categories, salt or electride. The obtained outcomes present that the Li₁@TNAP and the Li₂@TNAP molecules are the lithium-salt. In contrast, the Li₃@TNAP and the Li₄@TNAP molecules are lithium-based electrides along with the isolated electrons in the molecular structure.

中文翻译：

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空穴捕获的电子：掺锂的四氰基2,6-萘醌二甲烷（TNAP）系统。

锂基驻极体的有趣特征促使我们探索具有驻极体性质的新物种。为了实现此目标，已将四氰基2,6-萘醌二甲烷（TNAP）物种用作骨架，以研究 通过密度泛函将锂原子系统地添加到TNAP骨架（Li _n @TNAP（n = 1-4）物种）中。理论（DFT）模拟。在 通过完全优化过程为每个Li _n @TNAP（n = 1-4）物种找到最稳定的几何形状后，我们在这项工作中展示了它们的电子结构特征。在下一步骤中，电子密度拉普拉斯（∇的属性² ρ（ř）），非线性光学（NLO），非核吸引子（NNA）和电子定位功能（ELF）进行了研究，以将报道的Li _n @TNAP（n  = 1-4）种类纳入两种不同的类别，盐或驻极体。获得的结果表明，Li ₁ @TNAP和Li ₂ @TNAP分子是锂盐。相反，Li ₃ @TNAP和Li ₄ @TNAP分子与分子结构中的孤立电子一起是基于锂的电子。