1D Coordination Polymers of 1,1′-Dibromoferrocene Following Debromination on Ag(111),The Journal of Physical Chemistry C

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1D Coordination Polymers of 1,1′-Dibromoferrocene Following Debromination on Ag(111)
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-07 , DOI: 10.1021/acs.jpcc.2c02165
Lee Atkinson ₁ , Vishakya Jayalatharachchi ₁ , Ting Liao ₂ , Josh Lipton-Duffin ₁ , Jennifer MacLeod ₁

Affiliation

Recent advances in the control of on-surface reactions have helped develop the ability to synthesize novel organic 1D and 2D architectures. Ferrocene (C₁₀H₁₀Fe) is a molecular building block that holds particular appeal for nanoarchitectonics because of its many functional properties. Here, we show that 1,1′-dibromoferrocene forms ordered 1D structures following debromination at 373 K on Ag(111). Using a combination of X-ray photoelectron spectroscopy (XPS) and scanning tunnelling microscopy (STM), we establish that the debrominated molecules assemble into packed arrays of 1D architectures, with the lines extending along ⟨110⟩. Density functional theory (DFT) screening of candidate structures, based on Tersoff–Hamann simulated STM images, allows us to identify the 1D lines as organometallic polymers comprising silver adatoms. Gas-phase spin-polarized DFT shows a single-spin contribution to the density of states at the Fermi level, suggesting that the lines possess half-metallicity. These 1D organometallic polyferrocenes may therefore be candidates for applications in spintronics.

中文翻译：

Ag(111) 脱溴后 1,1'-二溴二茂铁的一维配位聚合物

控制表面反应的最新进展有助于开发合成新型有机一维和二维结构的能力。二茂铁 (C ₁₀ H ₁₀ Fe) 是一种分子结构单元，因其许多功能特性而对纳米结构特别有吸引力。在这里，我们表明 1,1'-二溴二茂铁在 Ag(111) 上在 373 K 下脱溴后形成有序的一维结构。结合使用 X 射线光电子能谱 (XPS) 和扫描隧道显微镜 (STM)，我们确定脱溴分子组装成一维结构的堆积阵列，线条沿 ⟨1 1延伸0⟩。基于 Tersoff-Hamann 模拟的 STM 图像，候选结构的密度泛函理论 (DFT) 筛选使我们能够将一维线识别为包含银吸附原子的有机金属聚合物。气相自旋极化 DFT 显示单自旋对费米能级的态密度的贡献，表明这些线具有半金属性。因此，这些一维有机金属聚二茂铁可能是自旋电子学应用的候选者。

更新日期：2022-06-07

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