2021/10/07 by Yuanhui Sun, Sun, Yuanhui, Maosheng Miao +1 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics
paper · pdf · doi:10.48550/arxiv.2110.03807
openalex publication_date 2021/10/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The recent discoveries of many metal superhydrides provide a new route to room-temperature superconductors. However, their stability and structure trends and the large chemical driving force needed to dissociate H2 molecules and form H covalent network cannot be explained by direct metal-hydrogen bonds and volume effect. Here, we demonstrate that the understanding of superhydrides formation needs a perspective beyond traditional chemical bond theory. Using high-throughput calculations, we show that, after removing H atoms, the remaining metal lattices exhibit large electron localization at the interstitial regions, which matches excellently to the H lattice like a template. Furthermore, H lattices consist of 3D aromatic building units that are greatly stabilized by chemical templates of metals close to s-d border. The chemical template theory can naturally explain the stability and structure trends of superhydrides and help to predict new materials such as two-metal superhydrides.