Surface-enhanced Raman Scattering of Aflatoxin B1 on Silver by DFT Method  

密度泛函理论研究黄曲霉素B1的表面增强拉曼散射效应

作　　者：高思敏[1] 王红艳[1] 林月霞[1] 

机构地区：[1]西南交通大学物理科学与技术学院,成都610031

出　　处：《Chinese Journal of Chemical Physics》2014年第2期131-136,I0003,共7页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.11174237）, the National Basic Rcsearch Program of China （No.2013CB328904）, and the Application Basic program of Sichuan Province （No.2013JY0035）.

摘　　要：The structure, electrostatic properties, and Raman spectra of aflatoxin B1 （AFB1） and AFB1-Ag complex are studied by density functional theory with B3LYP/6- 311G（d,p）/Lan12dz basis set. The results show that the surface-enhanced Raman scattering （SERS） and pre-resonance Raman spectra of AFB1-Ag complex strongly depend on the adsorption site and the excitation wavelength found to enhance 102-103 order compared to of the incident light. The SERS factors are normal Raman spectrum of AFB1 molecule due to the larger static polarizabilities of the AFB1-Ag complex, which directly results in the stronger chemical enhancement in SERS spectra. The pre-resonance Raman spectra of AFB1-Ag complex are explored at 266, 482, 785, and 1064 nm incident light wavelength, in which the enhancement factors are about 10^2-10^4, mainly caused by the charge-transfer excitation resonance. The vibrational modes are analyzed to explain the relationship between the vibrational direction and the enhanced Raman intensities.

关 键 词：Aflatoxin B1 Surface-enhanced Raman scattering spectrum Pre-resonanceRaman spectra Density functional theory 

分 类 号：R-33[医药卫生]