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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Terahertz Vibrational Modes of the Rigid Crystal Phase of Succinonitrile
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Terahertz Vibrational Modes of the Rigid Crystal Phase of Succinonitrile

机译：丁二腈刚性结晶相的太赫兹振动模式。

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摘要

Succinonitrile (N≡C-CH_2-CH_2-C≡N), an orientationally disordered molecular plastic crystal at room temperature, exhibits rich phase behavior including a solid-solid phase transition at 238 K. In cooling through this phase transition, the high-temperature rotational disorder of the plastic crystal phase is frozen out, forming a rigid crystal that is both spatially and orientationally ordered. Using temperature-dependent terahertz time-domain spectroscopy, we characterize the vibrational modes of this low-temperature crystalline phase for frequencies from 0.3 to 2.7 THz and temperatures ranging from 20 to 220 K. Vibrational modes are observed at 1.122 and 2.33 THz at 90 K. These modes are assigned by solid-state density functional theory simulations, corresponding respectively to the translation and rotation of the molecules along and about their crystallographic c-axis. In addition, we observe a suppression of the phonon modes as the concentration of dopants, in this case a lithium salt (LiTFSI), increases, indicating the importance of doping-induced disorder in these ionic conductors.
机译：丁二腈（N≡C-CH_2-CH_2-C≡N）是室温下取向无序的分子塑料晶体，表现出丰富的相行为，包括在238 K时发生固-固相变。在冷却过程中，高-塑性晶体相的温度旋转紊乱被冻结，形成在空间和取向上均具有序的刚性晶体。使用与温度相关的太赫兹时域光谱，我们表征了该低温结晶相在0.3至2.7 THz的频率和20至220 K的温度范围内的振动模式。在90 K时在1.122和2.33 THz观察到振动模式这些模式由固态密度泛函理论模拟指定，分别对应于分子沿着和绕其晶体学c轴的平移和旋转。此外，我们观察到随着掺杂剂（在这种情况下为锂盐（LiTFSI））的浓度增加，声子模的抑制，表明这些离子导体中掺杂引起的无序性很重要。

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