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

## TL;DR

This study explores how hydrogen inside fullerane cages behaves under high pressure, offering a new way to study and potentially create metallic hydrogen.

## Contribution

The paper introduces a novel experimental approach to achieve high-pressure hydrogen states using fullerane vibrational modes.

## Key findings

- Compression of the fullerane cage leads to structural and dynamical changes resembling high-pressure hydrogen phases.
- Geometric and thermodynamic parameters correlate with hydrogen behavior under extreme conditions.
- The study provides a theoretical foundation for experimentally achieving high-pressure and high-temperature hydrogen states.

## 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.

Ab initio simulations reveal how fullerane vibrational modes induce high-pressure hydrogen states, offering a new route toward metallic hydrogen.