Evidence of Molecular Hydrogen in the N-doped LuH<sub>3</sub> System

Author(s)
Cesare Tresca, Pietro Maria Forcella, Andrea Angeletti, Luigi Ranalli, Cesare Franchini, Michele Reticcioli, Gianni Profeta
Abstract

The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions.

Organisation(s)
Computational and Soft Matter Physics, Computational Materials Physics
Publication date
08-2023
Austrian Fields of Science 2012
103009 Solid state physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/evidence-of-molecular-hydrogen-in-the-ndoped-luh3-system(b5f79d56-ea44-4471-a3e8-efe21fdfba32).html