Wang Chang, Liu Pengye, Zhang Daoyuan, Wei Yanliang, Cui Tian, Liu Zhao
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, People's Republic of China.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.
iScience. 2025 Feb 25;28(3):112103. doi: 10.1016/j.isci.2025.112103. eCollection 2025 Mar 21.
Electrides exhibiting diverse electride states, superconductivity, and superionic behavior have attracted considerable attention for elucidating intricate chemical bonding and particle interactions. However, due to the scarcity of electrides exhibiting three-dimensional electride states, the associated properties abovementioned remain elusive. Here, we propose an electride 2-NaC that exhibits peculiar three-dimensional electride states under 30 GPa and maintains dynamic stability at ambient conditions. Our electron-phonon interaction calculations reveal that the of 0.051 K at 30 GPa arises from the scattering Na/C -hybridized electrons by Na/C-derived low-frequency phonons, rather than three-dimensional electride states. Further molecular dynamics simulations indicate that this structure exhibits superionic states at 1,200 K, where the unusually heavy sodium atoms exhibit diffusive behavior. This anomalous behavior can be attributed to the duality of formation process of three-dimensional electride states and their multi-center bonding effect. Our study provides theoretical guidance for further investigation into the diverse physical characteristics of electrides.
展现出多种电子态、超导性和超离子行为的电子化合物，因其能阐明复杂的化学键合和粒子相互作用而备受关注。然而，由于展现三维电子态的电子化合物稀缺，上述相关性质仍不明确。在此，我们提出一种电子化合物2-NaC，它在30 GPa下呈现出独特的三维电子态，并在环境条件下保持动态稳定性。我们的电子-声子相互作用计算表明，30 GPa下0.051 K的[此处原文缺失相关物理量]源于Na/C衍生的低频声子对Na/C杂化电子的散射，而非三维电子态。进一步的分子动力学模拟表明，该结构在1200 K时呈现超离子态，此时异常重的钠原子表现出扩散行为。这种异常行为可归因于三维电子态形成过程的双重性及其多中心键合效应。我们的研究为进一步探究电子化合物的多种物理特性提供了理论指导。
