Based on the interesting Janus-type all-cis1,2,3,4,5,6-hexafluorocyclohexane (1) molecule, a novel type of excess electron compounds MF-1-MH (MF = Li, Na and K, MH = Zn, Cd and Hg) were designed theoretically. The geometric structures, electronic structures and nonlinear optical properties of MF-1-MH compounds were studied by density functional theory. Our results show that in Li-1-MH, the obvious charge transfer between Li and MH can be observed while in Na/K-1-MH, the charge transfer between Na/K and MH is negligible. Particularly, the MF-1-MH exhibit remarkable nonlinear optical (NLO) response and the first hyperpolarizability of the K-1-Zn almost achieve 1.0 × 10⁶ au. We hope this work will further enrich the family of excess electron compounds, so that more experimental interests and efforts can be attracted to propose and synthesize new excellent NLO materials.

基于有趣的 Janus 型全顺式1,2,3,4,5,6-六氟环己烷 ( 1 ) 分子，一种新型的过量电子化合物 MF- 1- MH (MF = Li, Na and K, MH = Zn、Cd 和 Hg) 是理论上设计的。采用密度泛函理论研究了MF- 1- MH化合物的几何结构、电子结构和非线性光学性质。我们的结果表明，在 Li- 1 -MH 中，可以观察到明显的 Li 和 MH 之间的电荷转移，而在 Na/K- 1 -MH 中，Na/K 和 MH 之间的电荷转移可以忽略不计。特别是MF- 1- MH表现出显着的非线性光学（NLO）响应和K- 1的第一超极化-Zn 几乎达到 1.0 × 10 ⁶ au。我们希望这项工作能够进一步丰富过剩电子化合物的家族，从而吸引更多的实验兴趣和努力来提出和合成新的优秀 NLO 材料。