摘要
目的:研究邻氨基苯甲酸(OABA)在覆银滤纸上与银纳米粒子的相互作用。方法:笔者建立了5个模型,利用DFT-B3PW91和lanl2dz基组对这5个模型的表面增强拉曼散射光谱进行了计算。通过理论值与实验值的比较,发现理论模型计算的拉曼频率与实验值吻合很好。结论:用简化的理论模型来描述某些表面增强拉曼散射实验合理。该方法亦适用于其他分子与银纳米粒子的相互作用。
Objective: To demonstrate the interaction of O-aminobenzoic acid(OABA) with silver nano-particles on silver-coated filter paper. Methods: Five models were established and the surface-enhanced Raman scattering spectra(SERS) of the five models were calculated by using the DFT-B3 PW91 and Lanl2 dz basic sets. By comparing the theoretical values with the experimental values, it has been found that the calculated Raman frequencies of the models are in good agreement with experimental values. Conclusion: It is believed that the simplified models are probably reasonable to describe some surface-enhanced Raman experiments. The method is also applicable to the interaction between other molecules and silver nano-particles.
作者
陶智明
邵猷海
周梓发
叶表良
曾建华
郑安民
TAO Zhiming;SHAO Youhai;ZHOU Zifa(College of Basic Medicine,Guilin Medical University,Guilin 541199;School of Physics and Electronic Information,Shangrao Normal University,Shangrao 334001;College of Science,Shang Hai University of Electric Power,Shanghai 200000,China)
出处
《华夏医学》
CAS
2020年第3期8-10,共3页
Acta Medicinae Sinica
基金
国家自然科学基金(NSFC)(11905131)
江西省自然科学基金(20192BAB212005)
江西省教育厅科技项目(GJJ161052)
上饶市科技局工业科技项目(17A006)
关键词
吸附行为
表面增强拉曼散射
邻氨基苯甲酸
密度泛函数理论
覆银滤纸
adsorption behavior
surface-enhanced Raman scattering spectra(SERS)
O-aminobenzoic acid(OABA)
density functional theory(DFT)
silver-coated filter paper
