Superatomic states under high pressure

Abstract

The study of superatoms has attracted great interest since they apparently go beyond the traditional understanding of the periodic table of elements. In this work, we clearly show that superatoms can be extended from conventional structures to states under pressure condition. By studying the compression process of the CH4@C60 system formed via embedding methane molecules inside fullerene C60, it is found that the system maintains superatomic properties in both static states, and even dynamic rotation situations influenced by quantum tunneling. Remarkably, the simulations reveal the emergence of new superatomic molecular orbitals by decreasing the confined space to approach the van der Waals boundary between CH4 and C60. Our current results not only establish a complete picture of superatoms from ambient condition to high pressure, but also offer a perspective for the discovery and exploration of new properties in superatom systems under extreme conditions.