平面和准平面硼团簇中诱导敏感非线性光学响应的σ-电子而非π-电子

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
Quanjie Zhong*, 
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引用次数: 0

摘要

平面和准平面硼团簇的几何和电子结构与芳烃相似,为设计新型非线性光学材料提供了机会。然而,硼团簇的非线性光学性质、光学响应机制和最佳光学响应几何形状仍不清楚。因此,本研究解决了这些不确定性。硼团簇具有良好的非线性光学性能,明显优于同等尺寸的芳烃。提出了一种基于电子密度分解的分析方法,定量地确定了σ电子和π电子对光学响应的贡献。结果表明,在平面硼团簇中,σ-电子由于其离域特性而主导了非线性光学响应,这与芳烃形成了明显的对比。以硼异构体为模型体系,证实硼纳米带具有最佳的非线性光学性能。本研究对平面和准平面硼团簇的非线性光学行为提供了有价值的见解,大大提高了新型非线性光学材料的合理设计。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

σ-Electrons rather than π-Electrons Inducing Sensitive Nonlinear Optical Responses in Planar and Quasi-Planar Boron Clusters

σ-Electrons rather than π-Electrons Inducing Sensitive Nonlinear Optical Responses in Planar and Quasi-Planar Boron Clusters

Geometries and electronic structures of planar and quasi-planar boron clusters resemble those of aromatic hydrocarbons, providing opportunities for designing novel nonlinear optical materials. However, the nonlinear optical properties, optical-response mechanisms, and optimal optical-response geometries of boron clusters remain unclear. Accordingly, this study addresses these uncertainties. Boron clusters exhibit good nonlinear optical performance, significantly surpassing that of aromatic hydrocarbons of comparable size. An analysis method based on electron density decomposition is proposed to quantitatively determine the contributions of σ- and π-electrons to the optical responses. The findings reveal that σ-electrons dominate the nonlinear optical responses in planar boron clusters owing to their delocalized characteristics, in marked contrast to aromatic hydrocarbons. Using boron isomers as model systems, boron nanoribbons were confirmed to provide optimal nonlinear optical performances. This study offers valuable insights into the nonlinear optical behaviors of planar and quasi-planar boron clusters, substantially enhancing the rational design of novel nonlinear optical materials.

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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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