摘要
By means of the first-principles calculations, we reveal that B40 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 B40 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 B406 is of higher electron delocalization than B40 itselL Our work opens up a new perspective for the superatomic physics in boron fullerene family,
本文利用第一性原理计算,发现B_(40)表现出超原子特性,不仅有1S,1P,1D,1F超原子轨道,还有2S,2P,2D和2F超原子轨道.由于B_(40)的2F壳层是部分占据,因此添加6个电子到B4上将导致一个满占据壳层的超原子结构.核独立化学位移的计算结果显示B_(40)^(6-)的电子离域性比B_(40)高.本工作开创了一个硼富勒烯家族中超原子物理新视角.
基金
supported by the National Natural Science Foundation of China (11674123)
the Science and Technology Development Program of Jilin Province of China (20150519021JH)
