Wu Huijun, Fang Yan, Zhang P X
Beijing Key Lab of Nanophotonics and Nanostructure, Department of Physics, Capital Normal University, Beijing 100037, People's Republic of China.
J Phys Chem B. 2005 Nov 24;109(46):21865-7. doi: 10.1021/jp0443207.
Two models of p-hydroxybenzoic acid (PHBA) adsorbed on the surfaces of silver nanoparticles were established, each of them corresponding to an experimental configuration. The first model is PHBA adsorbed on one Ag atom through the carboxyl group, and the second one is PHBA adsorbed on two Ag atoms through the carboxyl and hydroxyl groups. The Raman spectra of these two models using DFT-B3PW91 with lanl2dz were calculated; it was found that the calculated Raman frequencies were in good agreement with experimental values. So one can conclude that the simplified models are probably reasonable to describe some surface-enhanced Raman experiments.
建立了对羟基苯甲酸（PHBA）吸附在银纳米颗粒表面的两种模型，每种模型对应一种实验构型。第一种模型是PHBA通过羧基吸附在一个银原子上，第二种模型是PHBA通过羧基和羟基吸附在两个银原子上。使用带有lanl2dz基组的DFT - B3PW91方法计算了这两种模型的拉曼光谱；发现计算得到的拉曼频率与实验值吻合良好。因此可以得出结论，这些简化模型可能对于描述一些表面增强拉曼实验是合理的。
