New opportunities for high pressure hydrogen achieved by fullerane vibrating modes: an ab initio study

TL;DR

This study uses ab initio simulations to explore how hydrogen behaves under high pressure within fullerane cages, revealing structural changes and proposing new experimental approaches to achieve extreme conditions relevant for metallic hydrogen.

Contribution

It introduces a novel ab initio method to study high pressure hydrogen dynamics inside fullerane cages, linking theoretical predictions with experimental possibilities.

Findings

Structural and dynamical changes under compression

Correlation with high pressure hydrogen phases

Proposal for experimental high pressure conditions

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 \ch{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 - a milestone in materials science with potential applications in various fields.