首页> 中文期刊>原子与分子物理学报 >胸腺嘧啶单体及环丁烷型胸腺嘧啶二聚体的表面增强拉曼散射

胸腺嘧啶单体及环丁烷型胸腺嘧啶二聚体的表面增强拉曼散射

     

摘要

采用DFT-B3LYP方法,6-311G(d,p)(C,H,O原子)和lanl2dz (Ag原子)基组计算了胸腺嘧啶单体(Th)和DNA光损伤产物—环丁烷型胸腺嘧啶二聚体(Th2)吸附在Ag纳米粒子上形成复合物的结构和表面增强拉曼散射(SERS).结果显示,Ag纳米粒子在胸腺嘧啶单体(Th)和环丁烷型胸腺嘧啶二聚体中最有利的吸附位点是O7位,相比于单个分子,复合物Th- Ag,Th2-Ag的结构和光谱发生了变化.对胸腺嘧啶单体分子,其SERS的增强因子为10,主要由N-H伸缩振动引起;复合物Th2-Ag中,SERS增强了大约18倍,主要由G2=O的伸缩振动引起,此增强机理属于极化率变化产生的静化学增强.%The structures and Surface-Enhanced Raman Scattering (SERS) of the thymine monomer (Th), cyclobutane thymine dimmer (Th2) and their complex abosorbed on the Ag nanoparticle are calculated at the B3LYP/ 6-311G (d,p) (C, H, O atoms) and Ianl2dz (Ag atoms) level. The results show that the 07 adsorption site is the most favorable in the complex Th-Ag, Th2-Ag. Compared with the single molecule, the structures and vibrational spectra of complex Th - Ag, Th2 - Ag have been changed. SERS enhancement factor of the thymine monomer molecule is about 10, which is caused mainly by N-H stretching modes. For the Complex Th2 - Ag,SERS enhancement is about 18 times, and this is associated to C2 = O stretching modes. The enhancement mechanism is pertain to the static chemical enhancement resulting from the polarization change.

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