All-boron fullerene B40: a superatomic structure

Abstract

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 itself. Our work opens up a new perspective for the superatomic physics in boron fullerene family.