揭示 Au18 纳米团簇的光学特性与定向外电场方向的关系

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-09-19 DOI:10.1016/j.cplett.2024.141645

Dekang Li , Jing Chen , Shi-Bo Cheng

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引用次数: 0

摘要

我们从理论上证明了沿 + x 方向的定向外电场（OEEF）可以精确、持续地拓宽实验合成的 Au18 簇的光吸收范围，从可见光区到近红外区，并显著增强其二阶 NLO 性能（2090.910 倍）。通过分析激发态和第一超极化率各向异性，我们发现 OEEF 的最佳方向应与偶极矩最大的轴一致。我们的研究旨在为通过 OEEF 调节金 NC 光学特性时确定最有效的方向提供参考。

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Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field

We theoretically demonstrated that the oriented external electric field (OEEF) along the + x direction could precisely and continuously broaden the optical absorption range of an experimentally synthesized Au₁₈ cluster from the visible region to the near infrared (NIR), and significantly enhance its second-order NLO property (∼2090.910 times). By analyzing the excited states and first hyperpolarizability anisotropy, it was observed that the optimal direction for OEEF should align with the axis that exhibits the largest dipole moment. Our work aims to offer a reference for determining the most effective orientation when modulating the optical characteristics of Au NCs through OEEF.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.