Selective On-Surface Reactions of the Alkenyl gem-Dibromide Group Directed by Substrate Lattices,The Journal of Physical Chemistry C

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Selective On-Surface Reactions of the Alkenyl gem-Dibromide Group Directed by Substrate Lattices
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-10-25 , DOI: 10.1021/acs.jpcc.1c08003
Faming Kang ₁ , Wenze Gao ₁ , Liangliang Cai ₁ , Cuiyu Li ₂ , Chunxue Yuan ₁ , Wei Xu ₁

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On-surface synthesis has demonstrated great advantages for atomically precise fabrication of surface-supported nanostructures that could be promising for the next generation of semiconducting materials and molecular electronic devices. The challenging and key issue in this field is to steer surface reaction pathways achieving precise synthesis. The alkenyl gem-dibromide group has been shown to have versatile chemical reactivity. Herein, by introducing such a complicated functional group on surfaces, we demonstrate that selective on-surface reactions, that is, homocoupling and hydrogen migration, could be achieved on Ag(111) and Ag(110) surfaces, respectively. The underlying mechanism of lattice-directed selectivity is revealed by extensive density functional theory (DFT) calculations on the competitive reaction pathways. Such a lattice-directed strategy would be an important means for steering on-surface reaction pathways, aiming to achieve atomically precise synthesis with high efficiency and selectivity.

中文翻译：

基底晶格引导的烯基二溴化物基团的选择性表面反应

表面合成在原子级精确制造表面支撑的纳米结构方面显示出巨大的优势，这可能有希望用于下一代半导体材料和分子电子器件。该领域的挑战和关键问题是引导表面反应途径实现精确合成。烯基宝石-二溴基团已被证明具有多种化学反应性。在这里，通过在表面引入如此复杂的官能团，我们证明了选择性的表面反应，即均偶联和氢迁移，可以分别在 Ag(111) 和 Ag(110) 表面上实现。通过对竞争反应途径的广泛密度泛函理论 (DFT) 计算揭示了晶格定向选择性的潜在机制。这种晶格导向的策略将是控制表面反应途径的重要手段，旨在以高效率和选择性实现原子级精确合成。

更新日期：2021-11-04

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