Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Xinrui Yang
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Wanrong Huang
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Zhonghua Liu
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Yu Zhu
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Hanyu Liu
International Center for Computational Method & Software and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China; Corresponding author
Zhigang Wang
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; International Center for Computational Method & Software and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China; Corresponding author
Summary: 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.
