Issue 29, 2025, Issue in Progress

New pathways to high-pressure hydrogen enabled by fullerane vibrational modes: an ab initio study

Abstract

The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of hydrogen atoms enclosed in a C20H20 dodecahedrane. Our findings reveal significant structural and dynamical changes as the cage undergoes compression, corresponding to radial symmetric vibration. We analyze geometric, energetic, and thermodynamic parameters, highlighting correlations and observing behavior analogous to high pressure phases of hydrogen. Notably, our study bridges the gap between theory and experiment by proposing a novel approach to achieving high pressures and temperatures experimentally. These results not only contribute to the understanding of hydrogen behavior under extreme conditions but also hold implications for the quest to attain metallic hydrogen. Attaining metallic hydrogen is a widely recognized milestone in materials science with potential applications in various fields.

Graphical abstract: New pathways to high-pressure hydrogen enabled by fullerane vibrational modes: an ab initio study

Article information

Article type
Paper
Submitted
12 May 2025
Accepted
24 Jun 2025
First published
07 Jul 2025
This article is Open Access
Creative Commons BY license

RSC Adv., 2025,15, 23302-23310

New pathways to high-pressure hydrogen enabled by fullerane vibrational modes: an ab initio study

L. C. Gebac and V. Bercu, RSC Adv., 2025, 15, 23302 DOI: 10.1039/D5RA03337C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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