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| 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 | |
| 引用本文： | 司民真,岳开华,武荣国,张鹏翔.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[J].光散射学报,2006,18(4):336-343. |
| 作者姓名： | 司民真 岳开华 武荣国 张鹏翔 |
| 作者单位： | 1. 楚雄师院物电系,楚雄,675000 2. 楚雄市环境监测站,楚雄,675000 3. 昆明理工大学,光电子新材料研究所,昆明,651000 |
| 基金项目： | 致谢：感谢加拿大温莎大学表面材料小组的Aroca先生所提供的计算和实验的方便. |
| 摘 要： | 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。 |
| 关 键 词： | 甘氨酸 正电性纳米银 负电性纳米银 SERS 吸附 B3LYP/lanl2dz |
| 文章编号： | 1004-5929（2006）04-0336-08 |
| 收稿时间： | 2006-08-31 |
| 修稿时间： | 2006年8月31日 |
Possible Adsorption of Glycine on the Surface of Negative and Positive Silver and Research by DFT |
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| SI Min-zhen,YUE Kai-hua,WU Rong-guo,ZHANG Peng-xiang.Possible Adsorption of Glycine on the Surface of Negative and Positive Silver and Research by DFT[J].Chinese Journal of Light Scattering,2006,18(4):336-343. | |
| Authors: | SI Min-zhen YUE Kai-hua WU Rong-guo ZHANG Peng-xiang |
| Abstract: | 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-. |
| Keywords: | Glycine Adsorption Negative and positive silver colloid SERS B3LYP/lanl2dz |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |