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Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems.
Journal of Molecular Modeling ( IF 2.1 ) Pub Date : 2020-05-07 , DOI: 10.1007/s00894-020-04384-7
Esmail Vessally 1 , Serveh Majedi 1 , Akram Hosseinian 2 , Ahmadreza Bekhradnia 3
Affiliation  

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 (Lin@TNAP (n = 1–4) species) through density functional theory (DFT) simulation. After finding the most stable geometries for each Lin@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 Lin@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:

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 ρř)),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。
更新日期:2020-05-07
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