Molecular hydrogen in the N-doped LuH₃ system as a possible path to superconductivity

Autor(en)

Cesare Tresca, Pietro Maria Forcella, Andrea Angeletti, Luigi Ranalli, Cesare Franchini, Michele Reticcioli, Gianni Profeta

Abstrakt

The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature superconducting phases in various hydrides under high pressure have ignited optimism, suggesting that the realization of near-ambient superconductivity might be on the horizon. However, the preparation of hydride samples tends to promote the emergence of various metastable phases, marked by a low level of experimental reproducibility. Identifying these phases through theoretical and computational methods entails formidable challenges, often resulting in controversial outcomes. In this paper, we consider N-doped LuH₃ as a prototypical complex hydride: By means of machine-learning-accelerated force-field molecular dynamics, we have identified the formation of H₂ molecules stabilized at ambient pressure by nitrogen impurities. Importantly, we demonstrate that this molecular phase plays a pivotal role in the emergence of a dynamically stable, low-temperature, experimental-ambient-pressure superconductivity. The potential to stabilize hydrogen in molecular form through chemical doping opens up a novel avenue for investigating disordered phases in hydrides and their transport properties under near-ambient conditions.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Università degli Studi dell’Aquila, Università di Bologna

Journal

Nature Communications

Band

15

Anzahl der Seiten

7

ISSN

2041-1723

DOI

https://doi.org/10.1038/s41467-024-51348-z

Publikationsdatum

08-2024

Peer-reviewed

Ja

ÖFOS 2012

103033 Supraleitung, 103018 Materialphysik, 103009 Festkörperphysik

ASJC Scopus Sachgebiete

Allgemeine Chemie, Allgemeine Biochemie, Genetik und Molekularbiologie, Allgemeine Physik und Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/7bf5cc8f-f32c-4ef1-ae9e-341ea61172a9