巯基乙酸在金（111）表面的吸附及拉曼振动光谱
Thioglycolic acid on the gold (111) surface and Raman vibrational spectra
摘要：
研究了巯基乙酸与Au（111）表面的相互作用，发现在低覆盖度时，巯基乙酸分子位于Au（111）表面。如果除去表面的氢原子，则生成的SCH_2COOH分子在表面上随机取向。如果HSCH_2COOH分子中的羧酸基团被去质子化，则HSCH_2COO^分子位于表面上。当HSCH_2COO^-分子中的N-氢原子被去除后，生成的SCH_2COO^-分子在衬底上上升到一定高度。计算出的拉曼振动光谱解释了哪些化合物和原子位移对相应的频率有贡献。因此，我们提出了一个一致的机制，巯基乙酸在Au（111）表面的沉积。
英文摘要：
The interaction of thioglycolic acid with the Au(111) surface is investigaged, and it is found that at the low coverage the molecule lies down on the substrate. If the mercaptan-hydrogen atom is eliminated, the resulting SCH_2COOH molecule is randomly oriented on the surface. If the carboxylic acid group in the HSCH_2COOH molecule is deprotonated instead, the HSCH_2COO^ molecule lies down on the surface. However, when the mercaptan-hydrogen atom in the HSCH_2COO^- molecule is removed, the resulting SCH_2COO^- molecule rises up to a certain level on the substrate. The calculated Raman vibrational spectra decipher which compounds and atomic displacements contribute to the corresponding frequencies. We thus propose a consistent mechanism for the deposition of thioglycolic acid on the Au(111) surface.
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