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Nonbonding Electron Delocalization Stabilizes the Flexible N8 Molecular Assembly.
Yao, Chuang; Dou, Kai-Le; Yang, Yezi; Li, Chongyang; Sun, Chang Q; Sun, Jian; He, Chunlin; Zhang, Lei; Pang, Siping.
Afiliación
  • Yao C; Key Laboratory of Extraordinary Bond Engineering and Advance Materials Technology (EBEAM) of Chongqing, School of Materials Science and Engineering, Yangtze Normal University, Chongqing 408100, China.
  • Dou KL; School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.
  • Yang Y; Key Laboratory of Extraordinary Bond Engineering and Advance Materials Technology (EBEAM) of Chongqing, School of Materials Science and Engineering, Yangtze Normal University, Chongqing 408100, China.
  • Li C; College of Mechanical Engineering and Automation, Chongqing Industry Polytechnic College, Chongqing 401120, China.
  • Sun CQ; Research Institute of Interdisciplinary Science & School of Materials Science and Engineering, Dongguan University of Technology, Dongguan 523808, China.
  • Sun J; National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, People's Republic of China.
  • He C; School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.
  • Zhang L; School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.
  • Pang S; School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.
J Phys Chem Lett ; 15(5): 1507-1514, 2024 Feb 08.
Article en En | MEDLINE | ID: mdl-38299556
ABSTRACT
Electron delocalization has an important impact on the physical properties of condensed materials. However, the L-electron delocalization in inorganic, especially nitrogen, compounds needs exploitation to improve the energy efficiency, safety, and environmental sustainability of high-energy-density materials (HEDMs). This Letter presents an intriguing N8 molecule, ingeniously utilizing nitrogen's L-electron delocalization. The molecule, exhibiting a unique lollipop-shaped conformation, can fold at various angles with very low energy barriers, self-assembling into environmentally stable, all-nitrogen crystals. These crystals demonstrate unparalleled stability, high energy density, low mechanical sensitivity, and optimal electronic thermal conductivity, outperforming existing HEDMs. The remarkable properties of these designed materials are attributed to two distinct delocalized systems within nitrogen's L-shell π- and lone pair σ-electrons, which not only stabilize the molecular structure but also facilitate interconnected 3D networks of intermolecular nonbonding interactions. This work might pave the way to the experimental synthesis of environmentally stable all-nitrogen solids.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos