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Unmasking Fluorinated Moieties on the Surface of Hydride-Terminated Silicon Nanoparticles
ACS Nano ( IF 15.8 ) Pub Date : 2024-09-10 , DOI: 10.1021/acsnano.4c10827 Brayden Glockzin 1 , Kevin O'Connor 1 , Chuyi Ni 1 , Cole Butler 1 , Jonathan G C Veinot 1 , Vladimir K Michaelis 1
ACS Nano ( IF 15.8 ) Pub Date : 2024-09-10 , DOI: 10.1021/acsnano.4c10827 Brayden Glockzin 1 , Kevin O'Connor 1 , Chuyi Ni 1 , Cole Butler 1 , Jonathan G C Veinot 1 , Vladimir K Michaelis 1
Affiliation
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Despite the widespread use of hydrofluoric acid (HF) in the preparation of silicon surfaces, the true nature of fluorinated surface species remains unclear. Here, we employ an array of characterization techniques led by solid-state nuclear magnetic resonance spectroscopy to uncover the nature of fluorinated moieties on the surface of hydride-terminated silicon nanoparticles (H-SiNPs). A structural model that explains the observed trends in 19F and 29Si magnetic shielding is proposed and further supported by quantum chemical computations. Fluorine is incorporated into local oxidation domains on the surface and clustered at the interface of the oxide and surrounding hydride-terminated surface. Silicon sites capped by a single fluorine are also identified by their distinct 19F and 29Si chemical shifts, providing insight into how fluorine termination influences the electronic structure. The extent of fluorine passivation and the effects of fluorine on the optical properties of SiNPs are also discussed. Finally, challenges associated with Teflon contamination are highlighted that future explorations of nanomaterials may have to contend with.
中文翻译：
揭示氢化物封端的硅纳米颗粒表面的氟化部分
尽管氢氟酸（HF）广泛用于硅表面的制备，但氟化表面物质的真实性质仍不清楚。在这里，我们采用了一系列以固态核磁共振波谱为主导的表征技术来揭示氢化物封端的硅纳米颗粒（H-SiNP）表面氟化部分的性质。提出了解释19 F 和29 Si 磁屏蔽中观察到的趋势的结构模型，并得到量子化学计算的进一步支持。氟被纳入表面上的局部氧化区域，并聚集在氧化物和周围氢化物封端表面的界面处。由单个氟封端的硅位点也可以通过其独特的19 F 和29 Si 化学位移来识别，从而深入了解氟终止如何影响电子结构。还讨论了氟钝化的程度以及氟对 SiNPs 光学性能的影响。最后，强调了未来纳米材料探索可能必须应对的与聚四氟乙烯污染相关的挑战。
更新日期：2024-09-10
中文翻译：
揭示氢化物封端的硅纳米颗粒表面的氟化部分
尽管氢氟酸（HF）广泛用于硅表面的制备，但氟化表面物质的真实性质仍不清楚。在这里，我们采用了一系列以固态核磁共振波谱为主导的表征技术来揭示氢化物封端的硅纳米颗粒（H-SiNP）表面氟化部分的性质。提出了解释19 F 和29 Si 磁屏蔽中观察到的趋势的结构模型，并得到量子化学计算的进一步支持。氟被纳入表面上的局部氧化区域，并聚集在氧化物和周围氢化物封端表面的界面处。由单个氟封端的硅位点也可以通过其独特的19 F 和29 Si 化学位移来识别，从而深入了解氟终止如何影响电子结构。还讨论了氟钝化的程度以及氟对 SiNPs 光学性能的影响。最后，强调了未来纳米材料探索可能必须应对的与聚四氟乙烯污染相关的挑战。
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