Department of Chemistry, Yeungnam University, Daehak-ro 280, Gyeongsan, Gyeongbuk, 38541, Republic of Korea.
Pohang Accelerator Laboratory, Pohang University of Science and Technology, 80 Jigokro 127-beongil, Namgu, Pohang, Gyeongbuk, 37673, Republic of Korea.
Chemphyschem. 2021 Aug 18;22(16):1722-1726. doi: 10.1002/cphc.202100250. Epub 2021 Jun 22.
The reaction pathways of 1-propanethiol, 1-propanol, and propylamine molecules, containing a propyl moiety, on a Ge(100) surface were investigated using high-resolution photoemission spectroscopy (HRPES) experiments and density functional theory (DFT) calculations. Upon analysis of the HRPES data, the adsorption of 1-propanethiol and 1-propanol was found to occur through a dissociation reaction, whereas that of propylamine took place via N dative bonding at room temperature. On the basis of our DFT results, adsorption geometries and transition states for each of these molecules on the Ge(100) surface were confirmed. Systematic studies of S-, O-, and N-containing molecules, composed of an identical propyl moiety, on the Ge(100) surface provide insight into the adsorption mechanism of aliphatic molecules containing alkyl chains on the Ge(100) surface.
采用高分辨率光电子能谱（HRPES）实验和密度泛函理论（DFT）计算研究了含丙基部分的 1-丙硫醇、1-丙醇和丙胺分子在 Ge（100）表面上的反应途径。通过对 HRPES 数据的分析，发现 1-丙硫醇和 1-丙醇的吸附是通过解离反应发生的，而丙胺则是在室温下通过 N 配位键吸附的。基于我们的 DFT 结果，确定了这些分子在 Ge（100）表面上的吸附几何形状和过渡态。对含相同丙基部分的 S、O 和 N 含分子在 Ge（100）表面上的系统研究，深入了解了含烷基链的脂肪族分子在 Ge（100）表面上的吸附机制。
