Pressure-Induced Synthesis and Properties of an H2S-H2Se-H2 Molecular Alloy.
Pressure-Induced Synthesis and Properties of an H2S-H2Se-H2 Molecular Alloy.
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DOI：
10.1021/acs.jpclett.1c01406
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发表时间：
2021-06
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通讯作者：
M. Peña‐Álvarez;Huixin Hu;M. Marqués;Peter I C Cooke;M. Donnelly;J. Binns;F. Gorelli;E. Gregoryanz;Philip Dalladay-Simpson;G. Ackland;R. Howie
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作者：
M. Peña‐Álvarez;Huixin Hu;M. Marqués;Peter I C Cooke;M. Donnelly;J. Binns;F. Gorelli;E. Gregoryanz;Philip Dalladay-Simpson;G. Ackland;R. Howie
已知硫属元素彼此反应形成硫属元素间化合物，由于族成员之间电负性的差异，硫属元素化合物表现出多种键合和导电行为。通过一系列高压金刚石砧实验结合密度泛函理论计算，我们报告了 S-Se 氢化物的合成。在高于 4 GPa 的压力下，我们观察到由 H2Se 和 H2S 分子单元组成的单一固体的形成。在氢介质中进一步压缩会形成合金化合物 (H2SxSe1-x)2H2，之后会出现一系列与分子停止旋转相关的压力诱导相变。在高于 50 GPa 的压力下，氢键会对称化，同时带隙会缩小，化合物的反射率也会增加，这表明化合物会转变为金属态。
The chalcogens are known to react with one another to form interchalcogens, which exhibit a diverse range of bonding and conductive behavior due to the difference in electronegativity between the group members. Through a series of high-pressure diamond anvil experiments combined with density functional theory calculations, we report the synthesis of an S-Se hydride. At pressures above 4 GPa we observe the formation of a single solid composed of both H2Se and H2S molecular units. Further compression in a hydrogen medium leads to the formation of an alloyed compound (H2SxSe1-x)2H2, after which there is a sequence of pressure-induced phase transitions associated with the arrested rotation of molecules. At pressures above 50 GPa, there is a symmetrization of hydrogen bonds concomitantly with a closing band gap and increased reflectivity of the compound, indicative of a transition to a metallic state.