School of Mathematics and Physics, Anyang Institute of Technology, Anyang 455000, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1739-46. doi: 10.1016/j.saa.2011.05.049. Epub 2011 May 24.
The fluctuation of surface-enhanced Raman scattering (SERS) spectra has been an obstacle to the analysis of the adsorbate on the metal surface. In this paper, we aim at using the density functional theory (DFT) to study the fluctuant Raman spectra of the cytosine molecule which interacts with a coinage metal atom or cation via N1 and N3 sites. The results show that the adsorption site strongly influences the Raman spectral property of cytosine molecule, especially the relative intensity of some bands. In addition, the SERS spectra of cytosine which is adsorbed on the gold, silver, and copper electrodes are measured, and the possible orientation and adsorption site of the cytosine molecule adsorbed on metal electrodes surface are proposed with the help of DFT simulations.
表面增强拉曼散射（SERS）光谱的波动一直是分析金属表面吸附物的障碍。在本文中，我们旨在使用密度泛函理论（DFT）研究通过 N1 和 N3 位点与金属原子或阳离子相互作用的胞嘧啶分子的波动拉曼光谱。结果表明，吸附位强烈影响胞嘧啶分子的拉曼光谱性质，特别是一些谱带的相对强度。此外，还测量了吸附在金、银和铜电极上的胞嘧啶的 SERS 光谱，并借助 DFT 模拟提出了吸附在金属电极表面上的胞嘧啶分子的可能取向和吸附位。
