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首页> 外文期刊>Crystal growth & design >Shining Light on Growth-Dependent Surface Chemistry of Organic Crystals: A Polarized Raman Spectroscopic and Computational Study of Aspirin
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Shining Light on Growth-Dependent Surface Chemistry of Organic Crystals: A Polarized Raman Spectroscopic and Computational Study of Aspirin

机译：在有机晶体的生长依赖性表面化学上闪亮光线：Aspirin的偏振拉曼光谱和计算研究

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摘要

Understanding and controlling crystal surfaces is a critical problem in contemporary materials science. Organic crystal surfaces present the additional complexity of multiple terminations with different functional groups. These alternate terminations influence the surface chemistry and exert control over many material properties. While established tools for surface characterization exist, few provide the chemical information required to unambiguously identify functional groups. Polarized Raman spectroscopy is a versatile tool that can provide detailed chemical information on molecular materials, and, when used in a microscope configuration, can be used to map substrates on a micron scale. In this work, we demonstrate the use of polarized Raman to study the surface chemistry of aspirin. By analyzing crystals grown under a variety of conditions, we relate the growth solvent to the surface termination and reconcile the conflicting results in the literature on the nature of the <100> surface. Our results are supported by detailed first-principles modeling of the surfaces and their vibrational spectra. This study establishes the potential of polarized Raman microscopy as a tool for organic surface science that, when combined with predictive modeling, provides a powerful means to understand and ultimately control surface chemistry.
机译：理解和控制水晶表面是当代材料科学中的一个关键问题。有机晶体表面具有不同官能团的多个终端的额外复杂性。这些替代终端影响了表面化学并在许多材料特性上施加控制。虽然存在用于表面表征的工具，但很少一些提供明确识别官能团所需的化学信息。偏振拉曼光谱是一种通用工具，可以提供关于分子材料的详细化学信息，并且当在显微镜配置中使用时，可用于在微米级上映射基板。在这项工作中，我们证明了偏振拉曼的使用研究阿司匹林的表面化学。通过分析在各种条件下生长的晶体，我们将生长溶剂与表面终端的生长溶剂联系起来，在文献中调和在<100>表面的性质上的冲突结果。我们的结果得到了详细的初始原理建模和振动光谱。本研究建立了极化拉曼显微镜作为有机表面科学工具的潜力，当与预测建模结合时，提供了一种强大的方法来理解和最终控制表面化学。

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