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<p>This work employs density functional theory (DFT) to examine the structural, electronic, and sensor related characteristics of the pristine B<sub>36</sub> cluster alongside its aluminum doped counterpart (AlB<sub>35</sub>), particularly in their binding behavior with nerve agents Sarin (SA) and Tabun (TA). Introducing an Al atom yields (AlB<sub>35</sub>), a narrow energy gap of 1.35&#xa0;eV, and a higher dipole moment (4.53 D), indicative of increased polarity and adjustable electronic behavior. The hexagonal boron ring is identified as the main active site in B<sub>36</sub> by Mulliken population and electrostatic potential investigations, while the Al sites in AlB<sub>35</sub> exhibit a greater electrophilic nature. Adsorption calculations demonstrate that while B<sub>36</sub> only weakly SA and TA, AlB35 achieves robust chemisorption (up to − 1.68&#xa0;eV), accompanied by significant charge transfer (Q ≥ 0.34 e) and substantial dipole increases (µ ≥ 18 D). Recovery time estimates indicate rapid desorption from B<sub>36</sub> (&lt; 10<sup>−3</sup>&#xa0;s) and controllable desorption from AlB<sub>35</sub> under IR, visible, and UV light at 300–500&#xa0;K. UV–Vis spectral shifts upon SA and TA adsorption onto AlB<sub>35</sub>. The PDOS, QTAIM, and NCI studies validate the nature of orbital interactions and binding, highlighting AlB<sub>35</sub>’s enhanced sensitivity and selectivity toward these hazardous agents.</p>

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Structural, Electronic and Sensing Properties of Al-Doped B36 Nanocluster Toward Chemical Warfare Agents

  • 期刊论文

  • 发表日期：

    2025年12月8日

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  • Jabir H. Al-Fahemi,
  • S. Abdel Aal,
  • Salah Eid,
  • Ebtsam K Alenezy,
  • Karam S. El-Nasser,
  • Adel A. Abdelwahab,
  • Saad Alrashdi,
  • Kamal A. Soliman

摘要

This work employs density functional theory (DFT) to examine the structural, electronic, and sensor related characteristics of the pristine B36 cluster alongside its aluminum doped counterpart (AlB35), particularly in their binding behavior with nerve agents Sarin (SA) and Tabun (TA). Introducing an Al atom yields (AlB35), a narrow energy gap of 1.35 eV, and a higher dipole moment (4.53 D), indicative of increased polarity and adjustable electronic behavior. The hexagonal boron ring is identified as the main active site in B36 by Mulliken population and electrostatic potential investigations, while the Al sites in AlB35 exhibit a greater electrophilic nature. Adsorption calculations demonstrate that while B36 only weakly SA and TA, AlB35 achieves robust chemisorption (up to − 1.68 eV), accompanied by significant charge transfer (Q ≥ 0.34 e) and substantial dipole increases (µ ≥ 18 D). Recovery time estimates indicate rapid desorption from B36 (< 10−3 s) and controllable desorption from AlB35 under IR, visible, and UV light at 300–500 K. UV–Vis spectral shifts upon SA and TA adsorption onto AlB35. The PDOS, QTAIM, and NCI studies validate the nature of orbital interactions and binding, highlighting AlB35’s enhanced sensitivity and selectivity toward these hazardous agents.