科研之友
微信
新浪微博
Facebook
分享链接
摘要
By means of the first-principles calculations, we reveal that B-40 presents superatomic properties. It not only has superatomic 1S, 1P, 1D and 1F orbitals, but also has superatomic orbitals 2S, 2P, 2D and 2F. The superatomic 2F orbital of B-40 is partially occupied, thus adding six electrons to the cluster leads to a superatomic structure of fully occupied shells. The computed nucleus-independent chemical shift values suggest that the B-40 6-is of higher electron delocalization than B-40 itself. Our work opens up a new perspective for the superatomic physics in boron fullerene family.
- 出版日期2017-12
- 单位吉林大学
