<br>展示碱金属掺杂环状 C6O6Li6 有机金属化合物作为电子化合物和高性能 NLO 材料的潜力,ACS Omega

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展示碱金属掺杂环状 C6O6Li6 有机金属化合物作为电子化合物和高性能 NLO 材料的潜力
ACS Omega ( IF 3.7 ) Pub Date : 2021-10-29 , DOI: 10.1021/acsomega.1c04349
Sunaina Wajid ₁ , Naveen Kosar ₂ , Faizan Ullah ₁ , Mazhar Amjad Gilani ₃ , Khurshid Ayub ₁ , Shabbir Muhammad ₄ , Tariq Mahmood ₁

Affiliation

在本报告中，通过密度泛函理论方法分析了碱金属掺杂的C ₆ O ₆ Li ₆有机金属的几何和电子性质以及静态和动态超极化率。通过相互作用能 ( E _int ) 计算来检查所考虑的配合物的热稳定性。碱金属的掺杂会产生扩散的过量电子，从而在各自的系统中产生电子化物特性（电子@络合物，e ^– @M@C ₆ O ₆ Li _6， M = Li、Na 和 K）。自然键轨道电荷分析也支持电子密度移动。通过静态和动态超极化率分析，进一步研究这些电子化合物的非线性光学（NLO）响应。钾掺杂的 C ₆ O ₆ Li ₆ (K@C ₆ O ₆ Li ₆ ) 络合物具有高值的二阶 (β _tot = 2.9 × 10 ⁵ au) 和三阶 NLO 响应 (γ _tot = 1.6 × 10 ⁸ au）以及 1064 nm 处的高折射率，表明相应配合物的 NLO 响应在较高波长处增加。紫外可见吸收分析用于确认从金属向 C ₆ O ₆ Li ₆发生的电子激发。我们假设这些新设计的有机金属电子化合物可用于光学和光电子领域，以获得更好的基于二次谐波产生的非线性光学材料。

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Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C₆O₆Li₆ organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (E_int) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e^–@M@C₆O₆Li_6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C₆O₆Li₆ (K@C₆O₆Li₆) complex has high values of second- (β_tot = 2.9 × 10⁵ au) and third-order NLO responses (γ_tot = 1.6 × 10⁸ au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV–vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C₆O₆Li₆. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.

更新日期：2021-11-09

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