摘要
本文利用密度泛函理论研究了糠醛分子的拉曼光谱和Furfural-M_X(M=Ag,Au,Cu)复合物的表面增强拉曼光谱。在单个糠醛分子的拉曼光谱中,计算出各拉曼峰的振动模式,并结合分子电荷密度和静态电势图分析了峰位偏差的具体原因。研究了Furfural-MX复合物的原子数量和种类对糠醛SERS化学增强因子的影响和相应电荷转移的改变。本研究加深了人们对糠醛分子表面增强拉曼散射电荷转移效应的认识。
In this work,the Raman of individual furfural molecule and SERS of furfural-Mx（M=Ag,Au,Cu）complexes are investigated through density functional theory（DFT）.In Raman spectrum of individual furfural molecule,the vibration mode of each Raman peaks is figured out and the deviation to experimental data is analyzed by surface charge distribution.In SERS of furfural-Mxcomplexes,the influence of atom number and species on SERS chemical enhancement factors（EFs）have been studied,which is further analyzed by charge transfer effect.Our studies strengthen the understanding of charge transfer effect in SERS of furfural molecule.
作者
史海洋
陈伟根
万福
王品一
SHI Haiyang,CHEN Weigen,WAN Fu,WANG Pinyi(State Key Laboratory of Power Transmission Equipment ＆ System Security and New Technology,Chongqing University,Chongqing 400044,Chin)
出处
《光散射学报》
2018年第2期120-125,共6页
The Journal of Light Scattering
基金
国家自然科学基金(61605020)
重庆市基础科学与前沿技术研究专项资助(CSTC2016jcyjA0427)
中央高校基本科研业务费(106112016DJCR151224)资助项目
关键词
密度泛函理论
糠醛
化学增强效应
拉曼光谱
density functional theory
furfural
chemical enhancement factors
Raman spectrum
