银纳米粒子上苯甲酸吸收行为的实验(FT-Raman)和理论(DFT)研究
은납미입자상분갑산흡수행위적실험(FT-Raman)화이론(DFT)연구
Experimental (FT-Raman) and Theoretical (DFT) Studies on the Adsorption Behavior of p-hydroxybenzoic Acid on Silver Nanoparticles
  • 万方数据
    光散射学报 광산사학보
    CHINESE JOURNAL OF LIGHT SCATTERING
    2006年 4期 344-350 ,共7页

    吴惠君%方炎%张鹏翔

    오혜군%방염%장붕상



    Adsorption behavior%SERS%Density functional theory (DFT)%p-hydroxybenzoic(PHBA)%Thin-layer chromatoplate aluminum sheets%Silver nanoparticles


    Two models of PHBA adsorbed on the surface of silver nanoparticles were established, and each of them corresponding to an experimental configuration: the first model is PHBA adsorbed on one Ag atom through carboxyl, and the second one is PHBA adsorbed on two Ag atoms through carboxyl and hydroxyl. And the Raman spectra of these two models using DFT-B3PW91 with lanl2dz were calculated;it was found that the calculated Raman frequencies are in good agreement with experimental values. So one can conclude that the simplified models are probably reasonable to describe some surface enhanced Raman experiments.
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