Polynitrogen clusters encapsulated inside B₂₄N₂₄ fullerene-like nanocages: Nanoscale high energy materials studied by density functional theory

详细信息    查看全文

• 作者：Bo Su ; Xiuli Feng ; Xueyong Guo ; Nan Li ; ^{leen04@163.com}
• 关键词：Polynitrogen ; B24N24 fullerene-like nanocage ; Encapsulation ; Density Functional Theory
• 刊名：Inorganica Chimica Acta
• 出版年：2017
• 出版时间：24 February 2017
• 年：2017
• 卷：456
• 期：Complete
• 页码：128-135
• 全文大小：1336 K
• 卷排序：456

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).