噻菌灵分子的表面增强拉曼光谱的理论研究  

Density functional theory study on surface enhanced Raman spectra of thiamethol

作　　者：张静茹 唐志兵 宋吉哲 史昊男 孟路平 刘广强 ZHANG Jingru;TANG Zhibing;SONG Jizhe;SHI Haonan;MENG Luping;LIU Guangqiang(School of Physical Engineering,Qufu Normal University,Qufu,Shandong Province 273100)

机构地区：[1]曲阜师范大学物理工程学院,山东曲阜273100

出　　处：《光散射学报》2022年第4期316-321,共6页The Journal of Light Scattering

基　　金：国家自然科学基金(批号:52271133)。

摘　　要：表面增强拉曼散射(SERS)是指当分子靠近或者吸附于基底表面时,分子的拉曼散射信号会显著增强的现象。SERS克服了常规拉曼散射信号强度比较弱的缺点,被广泛地应用在环境检测、催化化学、有机化学和生命科学等领域。本文利用密度泛函理论计算方法对农残噻菌灵分子的SERS光谱进行模拟,并探讨SERS增强机理。系统研究了噻菌灵在金团簇的吸附行为和SERS增强效应,得到金团簇在噻菌灵分子上的最佳吸附位置。利用五种吸附结构(噻菌灵-Au n,n=1-5)对噻菌灵与金团簇的相互作用进行了理论研究,研究表明噻菌灵-Au 4最稳定。结合拉曼光谱和理论计算的结果,借助高斯软件的图形化功能,对噻菌灵分子的振动模式、普通拉曼光谱和SERS光谱进行了系统的指认。Surface enhanced Raman scattering(SERS)refers to the phenomenon that the Raman scattering signal of some molecules will be significantly enhanced when they are close to or adsorbed on the surface of the substrate.SERS overcomes the weakness of Raman scattering signal intensity,and has been widely used in the fields of environmental detection,catalytic chemistry,organic chemistry and life science.In this paper,quantum chemistry method was used to simulate the SERS spectrum of molecules and study the SERS enhancement mechanism.Using the quantum chemical calculation method of density functional theory,the adsorption behavior and SERS enhanced effect of thiamethol and gold clusters were used to systematically study from the theoretical point of view,and the optimal adsorption position of gold clusters on thiamethol molecules was obtained.Five adsorption models were used to study the interaction between thiametrin-Au 4 and gold clusters.The results showed that thiametrin-Au 4 was the most stable.Combined with the Raman spectra and results of theoretical calculations,the vibration mode,Raman spectra and SERS spectra of thiametrin molecules were systematically identified by using the graphical function of Gaussview.

关 键 词：噻菌灵 表面增强拉曼散射 金团簇 密度泛函理论 

分 类 号：O433.4[机械工程—光学工程]