Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules,Small

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Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules
Small ( IF 13.0 ) Pub Date : 2021-09-16 , DOI: 10.1002/smll.202102037
Nilesh Vats ₁ , Devendra S Negi ₁ , Deobrat Singh ₂ , Wilfried Sigle ₁ , Sabine Abb ₁ , Suman Sen ₁ , Sven Szilagyi ₁ , Hannah Ochner ₁ , Rajeev Ahuja _{1,

2,

3} , Klaus Kern _{1,

4} , Stephan Rauschenbach _{1,

5} , Peter A van Aken ₁

Affiliation

Atomic design of a 2D-material such as graphene can be substantially influenced by etching, deliberately induced in a transmission electron microscope. It is achieved primarily by overcoming the threshold energy for defect formation by controlling the kinetic energy and current density of the fast electrons. Recent studies have demonstrated that the presence of certain species of atoms can catalyze atomic bond dissociation processes under the electron beam by reducing their threshold energy. Most of the reported catalytic atom species are single atoms, which have strong interaction with single-layer graphene (SLG). Yet, no such behavior has been reported for molecular species. This work shows by experimentally comparing the interaction of alkali and halide species separately and conjointly with SLG, that in the presence of electron irradiation, etching of SLG is drastically enhanced by the simultaneous presence of alkali and iodine atoms. Density functional theory and first principles molecular dynamics calculations reveal that due to charge-transfer phenomena the CC bonds weaken close to the alkali-iodide species, which increases the carbon displacement cross-section. This study ascribes pronounced etching activity observed in SLG to the catalytic behavior of the alkali-iodide species in the presence of electron irradiation.

中文翻译：

通过碱碘化物分子催化石墨烯中的键离解

2D 材料（如石墨烯）的原子设计会受到蚀刻的显着影响，刻意在透射电子显微镜中诱导。它主要是通过控制快电子的动能和电流密度来克服缺陷形成的阈值能量来实现的。最近的研究表明，某些种类的原子的存在可以通过降低它们的阈值能量来催化电子束下的原子键解离过程。大多数报道的催化原子种类是单原子，它们与单层石墨烯（SLG）有很强的相互作用。然而，尚未报道分子物种的这种行为。这项工作通过实验比较碱和卤化物物种分别和联合与 SLG 的相互作用，表明在存在电子辐射的情况下，SLG 的蚀刻通过同时存在碱原子和碘原子而显着增强。密度泛函理论和第一性原理分子动力学计算表明，由于电荷转移现象，C C 键在碱碘化物附近减弱，这增加了碳置换截面。该研究将 SLG 中观察到的显着蚀刻活性归因于在电子辐射存在下碱金属碘化物的催化行为。

更新日期：2021-10-21

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