AI 中文总结
该研究通过密度泛函理论模拟分析40种非磁性一维单质金属原子链的结构与性质，发现26种链在100 K下热力学稳定，为一维金属链的合成与表征提供基础。
AI 中文摘要
低维材料具有非凡特性，是先进技术的潜力候选材料。尽管已被广泛研究，但多数工作聚焦于层状二维（2D）材料。本文受原子级薄金属烯最新进展启发，进一步降低维度，采用密度泛函理论模拟，研究40种非磁性一维（1D）单质金属原子链的几何结构、能量学、弹性及电子结构。研究发现，几乎所有链都具有屈曲基态，9种链发生畸变，Cd、Hg、Sr三种链为带隙半导体；过渡金属即使在1D链中仍保留其三维块体相当大的内聚能。通过分子动力学模拟评估链的动力学稳定性，发现26种链在100 K下热力学稳定。最后，对选定的稳定链进行拉伸模拟，探究其拉直动力学。鉴于实验技术近期已达到1D链极限，本系统研究为加速这类材料的合成与表征提供了基础和及时指导。
英文摘要
Low-dimensional materials exhibit extraordinary properties that make them promising candidates for advanced technologies. Although they have been investigated extensively, most of the research has focused on layered two-dimensional (2D) materials. Here, inspired by recent advances in atomically thin metallenes, we further reduce dimensionality and use density-functional theory simulations to study the geometry, energetics, elasticity, and electronic structure of 40 non-magnetic one-dimensional (1D) atomic chains of elemental metals. We find that nearly all chains have a buckled ground state, nine chains are distorted, and three chains---Cd, Hg, and Sr---are semiconducting with an electronic gap. We also find that transition metals retain a substantial fraction of their 3D bulk cohesive energy even in 1D chains. We assessed chains' dynamical stabilities by molecular dynamics simulations and found that 26 of them are thermodynamically stable at 100 K. Finally, we performed chain pulling simulations to investigate the straightening dynamics of selected stable chains. Given that experimental techniques have recently reached the 1D-chain limit, our systematic study provides a foundation and timely guide to accelerating synthesis and characterization of these materials.
Journal refBagheri et al 2026 J. Phys.: Condens. Matter
