密度泛函理论
极化连续介质模型
化学
化学物理
拉曼光谱
极化率
吸附
分子轨道
吸收光谱法
原子轨道
表面增强拉曼光谱
分子
极化(电化学)
生物分子
电子转移
胶体金
计算化学
光谱学
溶剂效应
谱线
光化学
含时密度泛函理论
电子结构
吸收(声学)
电荷密度
等离子体子
溶剂化
分子振动
分析化学(期刊)
金属
物理化学
溶剂
拉曼散射
电子密度
静电学
作者
Qi Wang,Chao Song,Zhuang Bo,Haotong Yang,Xun Gao,Jingquan Lin
出处
期刊:Langmuir
[American Chemical Society]
日期:2026-04-22
标识
DOI:10.1021/acs.langmuir.6c00262
摘要
This study employed density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to investigate the interaction mechanism between Phenthoate and Au20 nanoclusters, and the solvent environment effect was examined under the polarizable continuum model (PCM). By comparing and analyzing theoretical Raman active spectra and experimental Raman spectra, the phenomenon of selective enhancement of specific vibrational modes in surface-enhanced Raman spectroscopy (SERS) was explained. By analyzing the molecular structure, frontier molecular orbitals (FMOs), ultraviolet-visible absorption spectra (UV-vis), noncovalent interactions (NCI), reduced density gradients (RDG), electron localization function (ELF), and localized orbital locator (LOL), the adsorption mechanism and the spectral characteristics induced by interfacial charge transfer were comprehensively revealed at the electronic level. Phenthoate chemically adsorbed onto the Au20 surface through the S atom, forming a stable complex. Meanwhile, this charge transfer mechanism effectively modulated the polarization rate of the molecule. This study provides a theoretical basis for elucidating the adsorption behavior and spectral response mechanism of organophosphorus pesticides on metal nanostructures, offering valuable insights for the design of highly sensitive SERS sensors.
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