甘氨酸在正、负电性纳米银上的吸附及振动谱的密度泛函计算

Possible Adsorption of Glycine on the Surface of Negative and Positive Silver and Research by DFT

获得了甘氨酸在不同的pH值下在正、负电性纳米银上表面增强拉曼散射光谱(SERS),用B3LYP/lanl2dz计算了甘氨酸-银原子四种不同的吸附方式的拉曼光谱,通过实验结果与理论计算结果的对比,发现有三种理论计算结果与实验结果吻合较好,借助理论计算的结果对甘氨酸在正、负电性纳米银上的可能的三种吸附进行了讨论。

The adsorption of glycine at different pH onto negative and positive silver colloids has been investigated by surface- enhanced Raman scattering （SERS） experiments and by ab initio density functional theory （DFT）. Calculations are performed for four kinds glycine-Ag by B3LYP at LANL2DZ level. The best agreement between observed and calculated frequencies occurs when the zwitterionic glycine is physical adsorption to negative silver colloids （tannic silver colloids） and the anionic glycine is chemical adsorption to negative silver colloids by N and one O of COO^- , and also chemical adsorption to positive silver colloids （citrate silver colloids） by one O of COO^- .