Structures and Stability of Th(N6),Pa(N6),and U(N6)

• 作者: GAO Yang LEI Jiehong
• 来源期刊: 东华大学学报（英文版）
• 年，卷（期）: 2021,（1）
• 所属期刊栏目: Mechanics and Mathematics for Textile Engineering
• 页码范围: 72-76
• 页数: 5页
• 分类号: O562.1
• 语种: 英文
• DOI: 10.19884/j.1672-5220.202011102

摘要

The cyclo-N6 anion is a total nitrogen unit with higher nitrogen content than cyclo-N5-.However,the low decomposition barrier of cyclo-N6 anions hinders its application as a high energy density material(HEDM).Using first-principles calculations,we reveal that the covalent components that enhance the interaction between the cyclo-N6 anion and the cation can effectively improve the stability of cyclo-N6 anions.The actinide metals(Th,Pa,U)are selected as suitable cations.Further electronic structure analysis showed that the charge transfer from the actinide metal to cyclo-N6 anions resulted in a strong covalent bond,which promoted the stability of the cyclo-N6 anion in the Th(N6),Pa(N6),and U(N6)structure.This discovery is helpful for the rational design and synthesis of new HEDMs.