化学
之字形的
分解
亚稳态
离子键合
相(物质)
结晶学
共价键
物理化学
离子
有机化学
几何学
数学
作者
Shifeng Niu,Zhihui Li,Haiyan Li,Xuhan Shi,Zhen Yao,Bingbing Liu
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2021-04-16
卷期号:60 (9): 6772-6781
被引量:39
标识
DOI:10.1021/acs.inorgchem.1c00601
摘要
A systematic high-pressure study of the CdNx (x = 2, 3, 4, 5, and 6) system is performed by using the first-principles calculation method in combination with the particle swarm optimization algorithm. We proposed four stable high-pressure phases (P4mbm-CdN2, Cmmm-CdN4, I4̅2d-CdN4, and C2/c-CdN5) and one metastable high-pressure phase (C2/m-CdN6), for which the structural frames are composed of a diatomic quasi-molecule N2, standard armchair N-chain, S-type bent armchair N-chain, zigzag–antizigzag N-chain, and N14 network structure. Among them, the novel zigzag–antizigzag N-chain and N14 network structure are reported for the first time. More importantly, Cmmm-CdN4 and C2/m-CdN6 possess high stability under ambient conditions, which may be quenched to ambient conditions once they are synthesized at high-pressure conditions. The high decomposition energy barrier (1.14 eV) results in a high decomposition temperature (2500 K) of Cmmm-CdN4, while a low decomposition energy barrier (0.19 eV) results in a mild decomposition temperature (500 K) of C2/m-CdN6. The high energy density and outstanding explosive performance make Cmmm-CdN4, I4̅2d-CdN4, C2/c-CdN5, and C2/m-CdN6 potential high-energy materials. The electronic structure analyses show that these predicted high-pressure structures are all metallic phases, and the N–N and Cd–N bonds are the strong covalent and ionic bond interactions, respectively. The charge transfer from the Cd atom plays an important role in the stability of the proposed structures.
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