Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 39, Pages 22339-22344Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b08924
Keywords
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Funding
- National Natural Science Foundation of China [11674144, 11774128]
- Natural Science Foundation of Shandong Province [JQ201602, ZR2018MA038, ZR2018JL003]
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A naked cyclo-N-5(-) salt has yet to be recovered to ambient conditions, precluding its application as a high-energy density material for explosive or propulsion applications. Here, we suggest a simple route for the synthesis of a metal cyclo-N-5(-) salt via compressing CuN6. Using first-principles calculations with structural search, we predict a CuN5 compound with a cyclo-N-5(-) anion that is energetically favorite in the pressure range of 50-100 GPa. At ambient conditions, CuN5 comprises alternant-connected cyclo-N-5(-) anions and Cu+ ions, forming a zigzag chain. The copper cyclo-N-5(-) salt is thermodynamically stable with a 2.5 eV band gap at ambient conditions. Further analysis of electronic properties reveals that the Cu atoms not only contribute electrons to change the bonding state of N-5 rings but also use empty outer-shell orbitals to accommodate lone pair electrons of N atoms, forming coordinate bonds to stabilize the system. This expands the known cyclo-N-5(-) salt and indicates a simple route to its synthesis.
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