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<p>Boron-nitrogen nanostructures (molecules and clusters, nanowires, nanotubes; thin films, etc.) have been actively studied in recent years due to their unique physical and chemical properties. These materials hold promise for applications in electronic devices, hydrogen storage, nanodots, and high-strength fibres. In this study we performed a systematic search of B<sub><i>n</i></sub>N<sub><i>m</i></sub> molecules in a wide area of compositions (0 ≤ <i>n</i>, <i>m</i> ≤ 10) using the evolutionary algorithm USPEX and DFT calculations. We identified a diverse set of structural patterns based on molecular size and B/N ratio. By several criteria (second-order energy differences, fragmentation energies and HOMO-LUMO gaps), we found the most stable (“magic”) molecules, which can be formed spontaneously and accumulate in significant concentrations and may serve as building blocks and intermediates for the synthesis and growth of B–N nanoformations. We also revealed that some nitrogen-rich compounds (BN<sub>3</sub>, BN<sub>9</sub>, B<sub>3</sub>N<sub>5</sub>, B<sub>4</sub>N<sub>6</sub> and B<sub>6</sub>N<sub>9</sub>) are both “magic” and release significant energy during their decomposition, which indicates their possible application as high-energy-density materials (HEDMs).</p>

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Systematic Study of Boron–Nitrogen Molecules: Structures, Stability, and Potential as High-Energy-Density Materials

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • Maria Fedyaeva,
  • Sergey Lepeshkin,
  • Artem R. Oganov

摘要

Boron-nitrogen nanostructures (molecules and clusters, nanowires, nanotubes; thin films, etc.) have been actively studied in recent years due to their unique physical and chemical properties. These materials hold promise for applications in electronic devices, hydrogen storage, nanodots, and high-strength fibres. In this study we performed a systematic search of BnNm molecules in a wide area of compositions (0 ≤ n, m ≤ 10) using the evolutionary algorithm USPEX and DFT calculations. We identified a diverse set of structural patterns based on molecular size and B/N ratio. By several criteria (second-order energy differences, fragmentation energies and HOMO-LUMO gaps), we found the most stable (“magic”) molecules, which can be formed spontaneously and accumulate in significant concentrations and may serve as building blocks and intermediates for the synthesis and growth of B–N nanoformations. We also revealed that some nitrogen-rich compounds (BN3, BN9, B3N5, B4N6 and B6N9) are both “magic” and release significant energy during their decomposition, which indicates their possible application as high-energy-density materials (HEDMs).