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中文摘要：
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光损伤产物一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住点是07住，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Th2一Ag中，SERS增强了大约18倍，主要由Cz=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．
英文摘要：
The structures and Surface-Enhanced Raman Scattering （SERS） of the thymine monomer （Th）, cyclobutane thymine dimmer （The） and their complex abosorbed culated at the B3LYP/6-311G （d,p） （C, H, O atoms） and lanl2dz （Ag on the Ag nanoparticle are cal- 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, Thz- Ag have been changed. SERS enhancement [actor of the thymine monomer molecule is about 10, which is caused mainly by N--H stretching modes. For the Complex The--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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