Dielectric ordering of water molecules arranged in a dipolar lattice
Dielectric ordering of water molecules arranged in a dipolar lattice
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DOI：
10.1038/s41467-020-17832-y
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发表时间：
2020-08-06
影响因子：
16.6
通讯作者：
Gorshunov, B.
中科院分区：
文献类型：
--
作者：
Belyanchikov, M. A.;Savinov, M.;Gorshunov, B.
分子间氢键阻碍了水的长程(反)铁电有序。我们将H2O分子限制在由介电晶体的离子形成的纳米笼子中。将它们排列在通道中的距离类似于5埃，通道间间隔类似于10埃，防止了氢网络的形成，同时电偶极-偶极相互作用仍然有效。在这里，我们测量了水偶极晶格的介电常数、热释电、极化和比热随温度的变化，表明在T-0约为3K时发生了有序-无序的铁电相变。从头算分子动力学和经典的蒙特卡罗模拟表明，在低温下，水分子在ab面上形成铁电区，并沿沟道方向反铁电排列。通过这种方式，我们实现了水分子以极性顺序排列的长期目标。这不仅在各种自然系统中具有很高的相关性，而且可能为未来在生物兼容纳米电子学中的应用开辟一条途径。
Intermolecular hydrogen bonds impede long-range (anti-)ferroelectric order of water. We confine H2O molecules in nanosized cages formed by ions of a dielectric crystal. Arranging them in channels at a distance of similar to 5 angstrom with an interchannel separation of similar to 10 angstrom prevents the formation of hydrogen networks while electric dipole-dipole interactions remain effective. Here, we present measurements of the temperature-dependent dielectric permittivity, pyrocurrent, electric polarization and specific heat that indicate an order-disorder ferroelectric phase transition at T-0 approximate to 3 K in the water dipolar lattice. Ab initio molecular dynamics and classical Monte Carlo simulations reveal that at low temperatures the water molecules form ferroelectric domains in the ab-plane that order antiferroelectrically along the channel direction. This way we achieve the long-standing goal of arranging water molecules in polar order. This is not only of high relevance in various natural systems but might open an avenue towards future applications in biocompatible nanoelectronics.