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Edge Terminations Induced Structural Instability in 2D LP-N and HLP-N
Guo Chen1,2, Chengfeng Zhang1,2, Yuanqin Zhu1,2
1Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China.
Inorganic Chemistry
|July 17, 2025
Summary
High-energy-density materials like LP-N and HLP-N are unstable at ambient pressure due to edge effects. Their stability mechanisms differ, with HLP-N
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- High-energy-density materials (e.g., LP-N, HLP-N) show promise but face stability challenges.
- Synthesized samples often cannot be quenched to ambient pressure (0 GPa).
- Limited understanding exists regarding their stability mechanisms and behavior under ambient conditions.
Purpose of the Study:
- To systematically investigate the stability of LP-N and HLP-N at ambient pressure.
- To elucidate the underlying mechanisms of instability, particularly concerning edge effects.
- To explore the impact of hydrogen-saturated adsorption on material stability.
Main Methods:
- First-principles calculations.
- Ab initio molecular dynamics simulations.
- Analysis of ideal crystal structures and edge-terminated configurations.
Main Results:
- Ideal crystal structures of LP-N and HLP-N demonstrate significant static, dynamic, and mechanical stability at 0 GPa.
- Edge effects introduce instability in both LP-N and HLP-N at ambient pressure.
- LP-N stability is modestly improved by H-saturated adsorption, counteracting edge-initiated dissociation.
- HLP-N's interlocking mechanism fails at edges, leading to internal breakdown; H-saturated adsorption offers no stabilization.
Conclusions:
- Material stability at ambient pressure is critically dependent on structural configuration, especially edge effects.
- Distinct mechanisms govern the instability of LP-N and HLP-N at edges.
- The interlocking mechanism in HLP-N provides insights for designing novel, stable high-energy-density materials.
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