Department of Chemistry, Sookmyung Women's University, Seoul, Republic of Korea.
Chemphyschem. 2013 Aug 5;14(11):2491-6. doi: 10.1002/cphc.201300124. Epub 2013 May 31.
We investigated the adsorption mechanism of homocysteine (HS-CH2-CH2-CH(NH2)-COOH) on the Ge(100) surface along with its electronic structures and adsorption geometries to determine the sequence of adsorption of this amino acid's functional groups using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. We found that the "SH-dissociated OH-dissociated N-dative-bonded structure" and the "SH-dissociated OH-dissociation-bonded structure" were preferred at a monolayer (ML) coverage of 0.30 (lower coverage) and 0.60 (higher coverage), respectively. The "SH-dissociated OH-dissociated N-dative-bonded structure" was the most stable structure. Moreover, we systematically confirmed the sequence of adsorption of the functional groups of the homocysteine molecule on the Ge(100) surface, which is thiol group (-SH), carboxyl group (-COOH), and amine group (-NH2).
我们研究了同型半胱氨酸（HS-CH2-CH2-CH（NH2）-COOH）在 Ge（100）表面上的吸附机制，以及其电子结构和吸附几何形状，以使用核心层光电子能谱（CLPES）结合密度泛函理论（DFT）计算来确定该氨基酸官能团的吸附顺序。我们发现，在单层（ML）覆盖率为 0.30（较低覆盖率）和 0.60（较高覆盖率）时，分别优先形成“SH 解离 OH 解离 N 配位键合结构”和“SH 解离 OH 解离键合结构”。“SH 解离 OH 解离 N 配位键合结构”是最稳定的结构。此外，我们系统地证实了同型半胱氨酸分子在 Ge（100）表面上的官能团的吸附顺序，即巯基（-SH）、羧基（-COOH）和氨基（-NH2）。
