Clathrates, supramolecular materials that contain guest molecules trapped within a framework of a host lattice, are important in many areas of science and technology. However, despite much research, fundamental questions concerning the mechanism and kinetics associated with the enclathration process remain unanswered. Here, through a combination of terahertz spectroscopy, density functional theory, and molecular dynamics simulations, we demonstrate that the gas-capture process is mediated by a single terahertz vibrational mode and then use this mode to track the uptake of gas. This result provides a critical molecular-level understanding of this key kinetic process in clathrate science.

中文翻译：

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太赫兹振动运动介导有机包合物中的气体吸收

笼形物是一种超分子材料，含有被困在主体晶格框架内的客体分子，在许多科学和技术领域中都很重要。然而，尽管进行了大量研究，但与包封过程相关的机理和动力学的基本问题仍未得到解答。在这里，通过太赫兹光​​谱，密度泛函理论和分子动力学模拟的组合，我们证明了气体捕获过程是由单个太赫兹振动模式介导的，然后使用该模式来跟踪气体的吸收。该结果提供了对笼形科学中这一关键动力学过程的关键分子水平的理解。