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首页> 美国卫生研究院文献>Molecules >High Pressure Crystal Structure and Electrical Properties of a Single Component Molecular Crystal Ni(dddt)2 (dddt = 56-dihydro-14-dithiin-23-dithiolate)
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High Pressure Crystal Structure and Electrical Properties of a Single Component Molecular Crystal Ni(dddt)2 (dddt = 56-dihydro-14-dithiin-23-dithiolate)

机译：单组分分子晶体Ni（dddt）2（dddt = 56-二氢-14-二硫代-23-二硫醇盐）的高压晶体结构和电性能

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Single-component molecular conductors form an important class of materials showing exotic quantum phenomena, owing to the range of behavior they exhibit under physical stimuli. We report the effect of high pressure on the electrical properties and crystal structure of the single-component crystal [Ni(dddt)2] (where dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate). The system is isoelectronic and isostructural with [Pd(dddt)2], which is the first example of a single-component molecular crystal that exhibits nodal line semimetallic behavior under high pressure. Systematic high pressure four-probe electrical resistivity measurements were performed up to 21.6 GPa, using a Diamond Anvil Cell (DAC), and high pressure single crystal synchrotron X-ray diffraction was performed up to 11.2 GPa. We found that [Ni(dddt)2] initially exhibits a decrease of resistivity upon increasing pressure but, unlike [Pd(dddt)2], it shows pressure-independent semiconductivity above 9.5 GPa. This correlates with decreasing changes in the unit cell parameters and intermolecular interactions, most notably the π-π stacking distance within chains of [Ni(dddt)2] molecules. Using first-principles density functional theory (DFT) calculations, based on the experimentally-determined crystal structures, we confirm that the band gap decreases with increasing pressure. Thus, we have been able to rationalize the electrical behavior of [Ni(dddt)2] in the pressure-dependent regime, and suggest possible explanations for its pressure-independent behavior at higher pressures.
机译：单组分分子导体由于其在物理刺激下表现出的行为范围而形成了一类重要的材料，这些材料显示出奇异的量子现象。我们报告了高压对单组分晶体[Ni（dddt）2]（其中dddt = 5,6-6-二氢-1,4-dithiin-2,3-二硫醇盐）的电性能和晶体结构的影响。该系统是具有[Pd（dddt）2]的等电子结构和同构结构，这是在高压下显示节点线半金属行为的单组分分子晶体的第一个示例。使用Diamond Anvil Cell（DAC）进行了高达21.6 GPa的系统高压四探针电阻率测量，并执行了高达11.2 GPa的高压单晶同步加速器X射线衍射。我们发现，[Ni（dddt）2]最初在压力增加时显示出电阻率降低，但与[Pd（dddt）2]不同，它在9.5 GPa以上显示出与压力无关的半导电性。这与单位晶胞参数和分子间相互作用（尤其是[Ni（dddt）2]分子链中的π-π堆积距离）的减少变化相关。使用第一原理密度泛函理论（DFT）计算，基于实验确定的晶体结构，我们确认带隙随压力的增加而减小。因此，我们已经能够合理化[Ni（dddt）2]在压力依赖状态下的电学行为，并提出了在较高压力下其压力独立行为的可能解释。

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