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

• DOI: 10.48550/arxiv.2502.06441
• Publication Date: 2025-02-10
• Authors: Leonard Constanti...; Vasile Bercu
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Physics - Atomic and Molecular Clusters; Atomic and Molecular Clusters (physics.atm-clus)

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