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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Variation of Coverage-Dependent Attachment of Multifunctional Groups in Alanine and Leucine to the Ge(100)-2 x 1 Surface: Bonding Configuration and Adsorption Stability
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Variation of Coverage-Dependent Attachment of Multifunctional Groups in Alanine and Leucine to the Ge(100)-2 x 1 Surface: Bonding Configuration and Adsorption Stability

机译：丙氨酸和亮氨酸对Ge（100）-2 x 1表面的覆盖范围依赖的多功能基团的连接变化：结合构型和吸附稳定性

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摘要

The coverage-dependent attachment of multifunctional groups included in alanine and leucine molecules adsorbed to the Ge(100)-2 x 1 surface was investigated and compared using core-level photoemission spectroscopy (CLPES) and density functional theory (DFT) calculations. The bonding configuration, stability, and adsorption energies were evaluated for two different coverage levels. In both molecules, the core-level spectra at a low coverage indicated that boththe carboxyl and amine groups participated in the bonding with the Ge(100) surface by "O-H dissociated and N-dative bonded structure". This is consistent with the DFT calculation results showing that such adsorption geometry is the most stable and follows the minimum reaction pathway. However, at high coverage level, an additional adsorption geometry of "O-H dissociation bonded structure" appeared possibly to minimize the steric hindrance between adsorbed molecules.
机译：研究和比较了核心水平光发射光谱法（CLPES）和密度泛函理论（DFT）计算并比较了丙氨酸和亮氨酸分子吸附到Ge（100）-2 x 1表面上包含的多功能基团的覆盖依赖性附着。对于两种不同的覆盖水平，评估了键合构型，稳定性和吸附能。在这两个分子中，低覆盖率的核能级谱表明，羧基和胺基均通过“ O-H离解和N-键合结构”参与了与Ge（100）表面的键合。这与DFT计算结果一致，该结果表明这种吸附几何形状最稳定且遵循最小的反应路径。然而，在高覆盖水平下，“ O-H离解键合结构”的另外的吸附几何学可能会最小化被吸附分子之间的空间位阻。

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