Scholarlink

<p>Synthesizing polynitrogen compounds that remain stable at ambient conditions is particularly challenging because species beyond the N ≡ N triple bond are inherently unstable. In this study, we combine first-principles calculations with a machine-learning potential (MLP) to investigate the ambient stability of planar <i>cyclo</i>-N<sub>4</sub> units embedded in a two-dimensional t-FeN<sub>4</sub> monolayer. Our results show that strong Fe–N coordination inhibits N ≡ N reformation, enabling the square <i>cyclo</i>-N<sub>4</sub> motif to remain dynamically stable and covalently bonded without high-pressure synthesis. Furthermore, this structure exhibits tunable magnetic anisotropy and a Néel temperature above 600 K, indicating potential for room-temperature spintronic applications. The MLP also enables the simulation of systems comprising over 100,000 atoms, including periodic sheets, nanoribbons, nanomatrices and nanosheets, revealing their structural integrity under thermal fluctuations. These results demonstrate that two-dimensional confinement provides a promising route to stabilize exotic nitrogen topologies, linking quantum-mechanical accuracy with mesoscale modelling for future spin-based technologies.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Machine learning augmented design of 2D magnet with planar cyclo-tetranitrogen: ambient thermal stability from quantum to mesoscale

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月2日

查看全文
  • Dong Fan,
  • Ke Zheng,
  • Hongfang Li,
  • Junjie He,
  • Pengbo Lyu

摘要

Synthesizing polynitrogen compounds that remain stable at ambient conditions is particularly challenging because species beyond the N ≡ N triple bond are inherently unstable. In this study, we combine first-principles calculations with a machine-learning potential (MLP) to investigate the ambient stability of planar cyclo-N4 units embedded in a two-dimensional t-FeN4 monolayer. Our results show that strong Fe–N coordination inhibits N ≡ N reformation, enabling the square cyclo-N4 motif to remain dynamically stable and covalently bonded without high-pressure synthesis. Furthermore, this structure exhibits tunable magnetic anisotropy and a Néel temperature above 600 K, indicating potential for room-temperature spintronic applications. The MLP also enables the simulation of systems comprising over 100,000 atoms, including periodic sheets, nanoribbons, nanomatrices and nanosheets, revealing their structural integrity under thermal fluctuations. These results demonstrate that two-dimensional confinement provides a promising route to stabilize exotic nitrogen topologies, linking quantum-mechanical accuracy with mesoscale modelling for future spin-based technologies.