Division of Science Education and Institute of Fusion Science, Chonbuk National University, Jeonbuk 54896, Republic of Korea.
Phys Chem Chem Phys. 2018 Jun 6;20(22):15335-15343. doi: 10.1039/c8cp00246k.
The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations. These calculations predicted that hydroxylamine, a multifunctional compound consisting of a hydroxyl group and an amine group, would initially become adsorbed through N-dative bonding, or alternatively through the hydroxyl group via O-H dissociative adsorption. An N-O dissociative reaction may also occur, mainly via N-dative molecular adsorption, and the N-O dissociative product was calculated to be the most stable of all the possible adsorption structures. The calculations furthermore indicated the formation of the N-O dissociative product from the N-dative structure to be nearly barrierless and the dissociated hydroxyl and amine groups to be bonded to two Ge atoms of adjacent Ge dimers. Simulated STM images suggested the change in electron density that would occur upon adsorption of hydroxylamine in various adsorption configurations, and specifically indicated the N-O dissociative product to have greater electron density around the amine groups, and the hydroxyl groups to mainly contribute electron density to the unoccupied electronic states.
使用密度泛函理论（DFT）计算研究了羟胺在 Ge(100)表面的吸附行为。这些计算预测，羟胺是一种由羟基和胺基组成的多功能化合物，最初将通过 N-配位键吸附，或者通过羟基通过 O-H 离解吸附。也可能发生 N-O 离解反应，主要通过 N-配位分子吸附，并且 N-O 离解产物被计算为所有可能吸附结构中最稳定的。计算还表明，N-O 离解产物从 N-配位结构的形成几乎没有势垒，并且离解的羟基和胺基与相邻 Ge 二聚体的两个 Ge 原子键合。模拟 STM 图像表明，在各种吸附构型中吸附羟胺时电子密度会发生变化，并且特别表明 N-O 离解产物在胺基周围具有更大的电子密度，而羟基主要将电子密度贡献给未占据的电子态。
