Wang Rui, Yang Xinrui, Huang Wanrong, Liu Zhonghua, Zhu Yu, Liu Hanyu, Wang Zhigang
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.
iScience. 2023 Mar 1;26(4):106281. doi: 10.1016/j.isci.2023.106281. eCollection 2023 Apr 21.
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 CH@C system formed via embedding methane molecules inside fullerene C, 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 CH and C. 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.
自超原子明显超越了对元素周期表的传统理解以来，对超原子的研究引起了极大的兴趣。在这项工作中，我们清楚地表明，超原子可以从传统结构扩展到压力条件下的状态。通过研究将甲烷分子嵌入富勒烯C内部形成的CH@C体系的压缩过程，发现该体系在静态以及受量子隧穿影响的动态旋转情况下均保持超原子性质。值得注意的是，模拟结果显示，通过减小受限空间以接近CH和C之间的范德华边界，会出现新的超原子分子轨道。我们目前的结果不仅建立了从环境条件到高压下超原子的完整图景，还为在极端条件下发现和探索超原子系统的新性质提供了一个视角。
