Altered superatomic properties of U@C-28 by the electron rearrangement via adatom defects

作者：Xu, Dexuan; Xie, Weiyu; Gao, Yang; Jiang, Wanrun; Wang, Zhigang^*

来源：Chemical Physics Letters, 2018, 712: 20-24.

DOI：10.1016/j.cplett.2018.09.050

• Adatom
• Endohedral metallofullerenes
• Electronic structure
• First-principles

First-principles calculations show that when a carbon adatom has been introduced to the surface of U@C-28 superatom, the neutral U@C-29 has (cage)(1)(adatom)(1) electronic state instead of (cage) 2 state in U@C-28. The valence orbitals of U atom keep fully occupied, while the origin of 32-electron principle is changed due to electron rearrangement via introducing the adatom. Furthermore, there exist two transition states when adatom slipping on the surface of U@C-28, indicating that it is a two-step process from [5: 5] to [6: 6] adsorption sites.

• 出版日期2018-11-16
• 单位吉林大学