Density functional theory (DFT) and time-dependent (TD-DFT) computations have been carried out to study the nonlinear optical response of C₂₄S₁₂ and C₁₆S₈ sulflowers with lithium atom. The Li interaction surprisingly causes the remarkable first hyperpolarizability enhancement. Also, the HOMO-LUMO gaps of C₂₄S₁₂ and C₁₆S₈ sulflowers are significantly narrowed due to the interaction . The Li interaction with these sulflowers is found to be thermodynamically favorable with negative interaction energies. These sulflowers interacted with Li atom could be introduced as innovative nonlinear optical nanomaterial.

中文翻译：

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用锂原子定制C ₂₄ S ₁₂和C ₁₆ S ₈硫磺低聚物，以实现出色的首次超极化性

已经进行了密度泛函理论（DFT）和时变（TD-DFT）计算，以研究带有锂原子的C ₂₄ S ₁₂和C ₁₆ S ₈硫磺化合物的非线性光学响应。Li相互作用令人惊讶地引起显着的第一超极化性增强。同样，由于相互作用，C ₂₄ S ₁₂和C ₁₆ S ₈硫代低聚物的HOMO-LUMO间隙显着变窄。发现具有这些负离子相互作用能的锂与这些硫磺低聚物的相互作用在热力学上是有利的。这些与Li原子相互作用的硫磺低聚物可作为创新的非线性光学纳米材料引入。