文摘
The B24N24 nanocages are good confined environment which can stabilize the polynitrogen clusters (Nn). The o-B24N24 nanocage could encapsulate a maximum of 10 nitrogen atoms and s-B24N24 nanocage could encapsulate a maximum of 9. The s-B24N24 nanocage prefer to trap Nn (n ⩽ 5), and the o-B24N24 prefer to trap Nn (n ⩾ 6). There exist Waals interactions between Nn clusters and B24N24 nanocages. Especially, covalent interaction exist in complexes Nn@o-B24N24 (n = 7,9) and Nn@s-B24N24 (n = 5,7,9).