Wang Yuan-Yuan, Liu Shuang, Lu Shuang-Chen, Li Yi, Yao Zhen
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, P. R. China.
Department of Radiotherapy, The Second Hospital of Jilin University, No. 218 Ziqiang Street, Changchun 130041, P. R. China.
Phys Chem Chem Phys. 2024 Mar 20;26(12):9601-9607. doi: 10.1039/d3cp04369j.
Four high-pressure N-rich compounds (2-CeN, 2-CeN, 1̄-CeN, and 1̄-II-CeN) are proposed using first-principles calculations. Novel polymeric units (a heart shaped layered structure, chain-like N rings, and two new banded structures) in four cerium nitrides are reported for the first time in this study. The analyses of electronic structures and bonding properties show that the charge transfer between Ce and N atoms promotes the formation of the Ce-N ionic bond and N-N covalent bond, which play an important role in stabilizing the nitrogen skeleton. Four new phases possess high energy densities (3.24-3.86 kJ g), indicating that they are favorable high-energy density materials. Moreover, 1̄-CeN possesses ultra-incompressibility along the [1 0 0] direction. Finally, infrared and Raman spectra are analyzed to provide guidance for experimental synthesis.
