Department of Chemistry, Sookmyung Women's University, Seoul 140-742, Korea.
Molecules. 2013 Aug 26;18(9):10301-11. doi: 10.3390/molecules180910301.
High-resolution photoemission spectroscopy (HRPES) measurements were collected and density functional theory (DFT) calculations were performed to track the exposure-dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde (C4H3SCHO: TPCA) on the Ge(100) 2 × 1 reconstructed surface at room temperature. In an effort to identify the most probable adsorption structures on the Ge(100)-2 × 1 reconstructed surface, we deposited TPCA molecules at low exposure and at high exposure and compared the differences between the electronic features measured using HRPES. The HRPES data suggested three possible adsorption structures of TPCA on the Ge(100)-2 × 1 reconstructed surface, and DFT calculations were used to determine the plausibility of these structures. HRPES analysis corroborated by DFT calculations, indicated that an S-dative bonded structure is the most probable adsorption structure at relatively low exposure levels, the [4 + 2] cycloadduct structure is the second most probable structure, and the [2 + 2]-C=O cycloadduct structure is the least probable structure on the Ge(100)-2 × 1 reconstructed surface at relatively high exposure levels.
高分辨率光电子能谱 (HRPES) 测量结果和密度泛函理论 (DFT) 计算结果表明，在室温下，2-噻吩甲醛 (C4H3SCHO: TPCA) 在 Ge(100) 2×1 重构表面上的吸附结构随暴露量的变化而变化。为了确定 Ge(100)-2×1 重构表面上最可能的吸附结构，我们在低暴露和高暴露下沉积了 TPCA 分子，并比较了使用 HRPES 测量的电子特征之间的差异。HRPES 数据表明 TPCA 在 Ge(100)-2×1 重构表面上有三种可能的吸附结构，DFT 计算用于确定这些结构的可能性。由 DFT 计算证实的 HRPES 分析表明，在相对低的暴露水平下，S-供电子键合结构是最可能的吸附结构，[4+2] 环加成物结构是第二可能的结构，而[2+2]-C=O 环加成物结构是在相对高的暴露水平下在 Ge(100)-2×1 重构表面上最不可能的结构。
