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Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters

机译：吡嗪在Au 5 Al 5 双金属纳米簇上的表面增强拉曼散射

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In this study, we theoretically investigated the Raman and absorption spectra of pyrazine adsorbed on Au5Al5 bimetallic nanoclusters by a time-dependent density functional theory (TD-DFT) method. The surface-enhanced resonance Raman scattering (SERRS) spectra of pyrazine absorbed on different isomers and sites of the Au5Al5 cluster were simulated. The visualization of orbital transitions in electronic transitions was used to analyze the enhancement mechanism of SERRS spectroscopy. Compared with those of isolated pyrazine excited at 598 nm, the SERRS of pyrazine–Au–Au4Al5-a excited at the same incident light can be enhanced on the order of 104, which is a typical charge transfer (CT) resonance excitation and charge transfer from substrate to pyrazine. Due to the fact that the intensity of ultraviolet SERRS can be significantly enhanced to 1.2 × 106 A4 per amu for pyrazine–Au–Au4Al5-a model at 280 nm, the Au5Al5 cluster may be a good candidate for research of the ultraviolet SERRS materials. Other key factors that can change the intensity of SERRS include the resonance excitation wavelength, oscillator strength of the electronic excited state, metal–molecule binding site and structure of the substrate cluster. Hence, the optical properties of complexes can be tuned by varying these factors.
机译：在本研究中，我们从理论上研究了吡嗪在Au 5 Al 5 双金属纳米簇上的拉曼光谱和吸收光谱通过时变密度泛函理论（TD-DFT）方法。吡嗪在Au 5 Al 5 <>的不同异构体和位点上吸收的表面增强共振拉曼散射（SERRS）光谱/ small>集群进行了模拟。电子跃迁中的轨道跃迁可视化用于分析SERRS光谱的增强机制。与分离的吡嗪在598 nm激发的相比，吡嗪–Au–Au 4 Al 5 的SERRS -在相同的入射光下激发，可以增强10 4 的数量级，这是典型的电荷转移（CT）共振激发和从底物到吡嗪的电荷转移。由于紫外线SERRS的强度可以显着提高到每秒钟1.2×10 6 A 4 吡嗪–Au–Au 4 Al 5 -a模型在280 nm时的amu，Au 5 Al 5 团簇可能是研究紫外SERRS材料的良好选择。可以改变SERRS强度的其他关键因素包括共振激发波长，电子激发态的振荡器强度，金属-分子结合位点和底物簇的结构。因此，可以通过改变这些因素来调节复合物的光学性质。

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