Au，Ag，Au / Ag和Ag / Au纳米表面及其胞嘧啶/纳米表面复合物的理论光谱研究：UV，IR和电荷转移SERS光谱,The Journal of Physical Chemistry C

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Au，Ag，Au / Ag和Ag / Au纳米表面及其胞嘧啶/纳米表面复合物的理论光谱研究：UV，IR和电荷转移SERS光谱
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-06-19 , DOI: 10.1021/acs.jpcc.9b00683
Hossein Farrokhpour ₁ , Maryam Ghandehari ₁

Affiliation

这项工作的第一部分与纯Ag和Au纳米表面，由Ag和Au金属组成的双金属纳米表面（Au / Ag和Ag / Au）以及与胞嘧啶相互作用的纳米表面（CYT / Au）的吸收光谱的计算有关。，CYT / Au / Ag，CYT / Ag和CYT / Ag / Au）。比较吸收光谱以及系统状态的总密度和部分密度的变化，可以研究次层和被吸附物的金属结构对要探索的最大光谱的强度和位置的影响。确定了负责每个CYT /纳米表面电子激发的负责从CYT到纳米表面电荷转移的吸收线，并研究了子层对这些电子跃迁的影响。在这项工作的第二部分，研究了子层的金属结构对吸附在Au / Ag和Ag / Au纳米表面上的CYT的红外光谱的影响，并确定了对子层的金属结构敏感的CYT的振动带。另外，在对应于从CYT到纳米表面的电子激发电荷转移的几个波长下，计算了吸附在所选纳米表面上的CYT的频率依赖性拉曼光谱。确定了CYT的振动带，这些振动带显示了由于每个纳米表面的拉曼光谱中的电荷转移而导致强度增强的现象。这项工作中提出的理论光谱结果对于解释实验结果非常有用，尤其是当CYT吸附在纳米表面（例如Ag，Au及其双金属纳米表面）时。

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Theoretical Spectroscopic Study on the Au, Ag, Au/Ag, and Ag/Au Nanosurfaces and Their Cytosine/Nanosurface Complexes: UV, IR, and Charge-Transfer SERS Spectra

The first part of this work is related to the calculation of the absorption spectra of pure Ag and Au nanosurfaces, bimetallic nanosurfaces composed of Ag and Au metals (Au/Ag and Ag/Au), and the nanosurfaces interacted with cytosine (CYT/Au, CYT/Au/Ag, CYT/Ag, and CYT/Ag/Au). Comparison of the absorption spectra and changes in the total and partial density of states of the systems allowed the effect of metallic structures of the sublayer and adsorbate on the intensity and position of the maximum of the spectra to be explored. The absorption lines responsible for the charge transfer from CYT to nanosurfaces due to the electronic excitation for each CYT/nanosurface were determined, and the effect of sublayers on these electronic transitions was studied. In the second part of this work, the effect of the metallic structure of the sublayer on the infrared spectrum of CYT adsorbed on the Au/Ag and Ag/Au nanosurfaces was studied, and the vibrational bands of CYT that were sensitive to the metallic structure of the sublayer were determined. In addition, the frequency-dependent Raman spectra of CYT adsorbed on the selected nanosurfaces were calculated at several wavelengths corresponding to electronic excitation charge transfer from CYT to the nanosurface. The vibrational bands of CYT showing the intensity enhancement due to the charge transfer in the Raman spectrum for each nanosurface were determined. The theoretical spectroscopic results presented in this work are very useful for the interpretation of experimental results, especially when CYT is adsorbed on nanosurfaces such as Ag, Au, and their bimetallic nanosurfaces.

更新日期：2019-06-20

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