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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Attachment of alanine and arginine to the Ge(100)-2x1 surface
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Attachment of alanine and arginine to the Ge(100)-2x1 surface

机译：丙氨酸和精氨酸附着到Ge（100）-2x1表面

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摘要

The reactions of the amino acids alanine and arginine on the Ge(100)-2x1 surface are investigated using density functional theory. Arginine presents a unique reactivity not previously explored on semiconductor surfaces. Arginine dative bonds to the surface dimer through its imine lone pair, resulting in two adsorbed conformations with adsorption energies of 30.7 and 33.8 kcal/mol, significantly stronger than amine dative bonds on Ge(100)-2x1. We predict a N-H dissociation and an ene reaction pathway from each of these two conformers with the ene reactions kinetically favored over N-H dissociation of the imine N-H bond and the ene reaction from the cis state favored both kinetically and thermodynamically over the trans ene reaction. Our results for the reactions of the hydroxyl, carbonyl, and amine functional groups are similar to previous observations for analogous reactions of small organic molecules on Ge(100)-2x1. We find that O-H dissociation from the carbonyl dative bonded state is the most favorable pathway. The amine dative bonded state is slightly more stable than the carbonyl dative bonded state. We find that [2+2] cycloaddition through the CN double bond is exothermic by only 3.3 kcal/mol.
机译：使用密度泛函理论研究了氨基酸（丙氨酸）和精氨酸在Ge（100）-2x1表面的反应。精氨酸具有以前在半导体表面上未曾探索过的独特反应性。精氨酸通过其亚胺孤对与表面二聚体键合，形成两个吸附构象，其吸附能分别为30.7和33.8 kcal / mol，明显强于Ge（100）-2x1上的胺键。我们预测这两个构象异构体中的每一个的N-H离解和烯反应途径，在动力学上优于亚胺N-H键的N-H离解和顺式状态的烯反应，在动力学和热力学上均优于跨烯反应。我们的羟基，羰基和胺官能团反应的结果与先前观察到的小有机分子在Ge（100）-2x1上的类似反应的观察结果相似。我们发现，从羰基键合态离解的O-H是最有利的途径。胺基键合态比羰基键合态稍稳定。我们发现通过CN双键的[2 + 2]环加成仅以3.3 kcal / mol放热。

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