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Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-10-30 00:00:00 , DOI: 10.1039/c7cp06472a M. A. Belyanchikov 1, 2, 3, 4, 5 , E. S. Zhukova 1, 2, 3, 4 , S. Tretiak 6, 7, 8, 9, 10 , A. Zhugayevych 4, 10, 11 , M. Dressel 1, 2, 3, 4, 5 , F. Uhlig 12, 13, 14 , J. Smiatek 12, 13, 14 , M. Fyta 12, 13, 14 , V. G. Thomas 4, 15, 16, 17, 18 , B. P. Gorshunov 1, 2, 3, 4, 5
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-10-30 00:00:00 , DOI: 10.1039/c7cp06472a M. A. Belyanchikov 1, 2, 3, 4, 5 , E. S. Zhukova 1, 2, 3, 4 , S. Tretiak 6, 7, 8, 9, 10 , A. Zhugayevych 4, 10, 11 , M. Dressel 1, 2, 3, 4, 5 , F. Uhlig 12, 13, 14 , J. Smiatek 12, 13, 14 , M. Fyta 12, 13, 14 , V. G. Thomas 4, 15, 16, 17, 18 , B. P. Gorshunov 1, 2, 3, 4, 5
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Using quantum mechanical calculations within density functional theory, we provide a comprehensive analysis of infrared-active excitation of water molecules confined in nanocages of a beryl crystal lattice. We calculate infrared-active modes including the translational, librational, and mixed-type resonances of regular and heavy water molecules. The results are compared to the experimental spectra measured for the two principal polarizations of the electric field: parallel and perpendicular to the crystallographic c-axis. Good agreement is achieved between calculated and measured isotopic shifts of the normal modes. We analyze the vibrational modes in connection with the structural characteristics and arrangements of water molecules within the beryl crystal. Specific atomic displacements are assigned to each experimentally detected vibrational mode resolving the properties of nano-confined water on scales not accessible by experiments. Our results elucidate the applicability and efficiency of a combined experimental and computational approach for describing and an in-depth understanding of nano-confined water, and pave the way for future studies of more complex systems.
中文翻译：
通过第一性原理计算和光学实验研究了绿柱石中纳米受限水分子的振动状态
使用密度泛函理论内的量子力学计算，我们提供了对绿柱石晶格纳米笼罩中的水分子的红外活性激发的全面分析。我们计算红外活动模式，包括常规水分子和重水分子的平移，自由和混合型共振。将结果与为电场的两个主要极化测量的实验光谱进行比较：平行和垂直于晶体c-轴。正常模式的同位素位移计算值与实测值之间取得了良好的一致性。我们分析了与绿柱石晶体中水分子的结构特征和排列有关的振动模式。将特定的原子位移分配给每个实验检测到的振动模式，从而以实验无法达到的尺度解决纳米受限水的特性。我们的结果阐明了描述和深入理解纳米受限水的组合实验和计算方法的适用性和效率，并为将来对更复杂系统的研究铺平了道路。
更新日期：2017-11-22
中文翻译：
通过第一性原理计算和光学实验研究了绿柱石中纳米受限水分子的振动状态
使用密度泛函理论内的量子力学计算，我们提供了对绿柱石晶格纳米笼罩中的水分子的红外活性激发的全面分析。我们计算红外活动模式，包括常规水分子和重水分子的平移，自由和混合型共振。将结果与为电场的两个主要极化测量的实验光谱进行比较：平行和垂直于晶体c-轴。正常模式的同位素位移计算值与实测值之间取得了良好的一致性。我们分析了与绿柱石晶体中水分子的结构特征和排列有关的振动模式。将特定的原子位移分配给每个实验检测到的振动模式，从而以实验无法达到的尺度解决纳米受限水的特性。我们的结果阐明了描述和深入理解纳米受限水的组合实验和计算方法的适用性和效率，并为将来对更复杂系统的研究铺平了道路。
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