CAJ | 학술논문

从实验上获得了水杨酸（ salicylic acid， SA）的常规拉曼散射（ Normal Raman Scattering， NRS）光谱以及其吸附在Ag纳米颗粒上的表面增强拉曼散射（ Surface－enhanced Raman Scattering， SERS）光谱。应用密度泛函理论（Density functional theory， DFT）在B3LYP／6－31＋G**（C、H、O）和LANL2DZ（Ag）基组水平上对SA分子进行了结构优化，并计算了SA分子的NRS光谱以及其吸附在Ag纳米颗粒上两种不同构型体系的SERS光谱。通过理论结果与实验值对比，发现SA分子通过羧基吸附构型比羧基与羟基共同吸附构型的计算结果与实验值符合得更好。最后，利用Gauss View可视化软件对其振动模式进行了详细指认。经分析得出：在银溶胶中， SA分子是通过羧基倾斜地吸附在银纳米颗粒表面的。
종실험상획득료수양산（ salicylic acid， SA）적상규랍만산사（ Normal Raman Scattering， NRS）광보이급기흡부재Ag납미과립상적표면증강랍만산사（ Surface－enhanced Raman Scattering， SERS）광보。응용밀도범함이론（Density functional theory， DFT）재B3LYP／6－31＋G**（C、H、O）화LANL2DZ（Ag）기조수평상대SA분자진행료결구우화，병계산료SA분자적NRS광보이급기흡부재Ag납미과립상량충불동구형체계적SERS광보。통과이론결과여실험치대비，발현SA분자통과최기흡부구형비최기여간기공동흡부구형적계산결과여실험치부합득경호。최후，이용Gauss View가시화연건대기진동모식진행료상세지인。경분석득출：재은용효중， SA분자시통과최기경사지흡부재은납미과립표면적。
Normal Raman Scattering ( NRS) spectroscopy of salicylic acid ( SA) and the surface-enhanced Raman scattering ( SERS) spectroscopy of SA adsorbed on silver nanoparticles were obtained experimentally.Density function-al theory (DFT) calculations at the level of B3LYP/6-31+G**(C、H、O)/LANL2DZ(Ag) were employed to optimize molecular configurations of SA and calculate the NRS spectroscopy of SA and the SERS spectroscopy by different ad-sorption configurations of SA adsorbed on silver nanoparticles.And the calculation results were compared with the ex-perimental data.It indicated that calculation results using SA molecular adsorption configuration through carboxyl were much more matched with experimental values than these of using SA molecules adsorption configurations through both carboxyl and hydroxyl groups.At the end, comprehensive assignments of the vibration mode for SA were studied by the software of Gauss View.According to the identification analysis of SA molecular Raman peaks, it can be drawn that, in silver colloids, the SA molecule will be tipsily adsorbed on the surface of silver nanoparticles through the carboxyl.