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<p>This study explores the stability of pristine and carbon doped B<sub>24</sub>N<sub>24</sub> nanocages (B<sub>24</sub>CN<sub>23</sub> and B<sub>23</sub>CN<sub>24</sub>). The electronic properties and adsorption behavior of hydroxyurea were investigated using density functional theory (DFT). Carbon doping was found to influence the formation energy, with the trend B<sub>24</sub>CN<sub>23</sub> &gt; B<sub>24</sub>N<sub>24</sub> &gt; B<sub>23</sub>CN<sub>24</sub>, indicating enhanced stability. Adsorption studies with hydroxyurea (HU) revealed strong O⋅⋅⋅B interactions in A configurations, yielding the most stable adsorption energies and favorable thermodynamic parameters. Carbon doped nanocages exhibited enhanced electronic properties, with reduced energy gaps and modified electrostatic potential maps. Among all configurations studied, the most stable adsorption of hydroxyurea (HU) was observed on the B<sub>24</sub>CN<sub>23</sub> nanocage with an adsorption energy of − 15.31&#xa0;kcal/mol, while the B<sub>24</sub>N<sub>24</sub> and B<sub>23</sub>CN<sub>24</sub> nanocages showed adsorption energies of − 14.57&#xa0;kcal/mol and − 12.35&#xa0;kcal/mol, respectively. The band gap of the pristine B<sub>24</sub>N<sub>24</sub> was 6.56&#xa0;eV, which decreased to 6.27&#xa0;eV upon HU adsorption, while B<sub>24</sub>CN<sub>23</sub> and B<sub>23</sub>CN<sub>24</sub> exhibited greater reductions to 5.55&#xa0;eV and 3.49&#xa0;eV, respectively. The study highlights the potential of B<sub>24</sub>CN<sub>23</sub> nanocages for controlled HU adsorption and release, supported by favorable thermodynamics and electronic reactivity. These findings provide valuable insights for the application of B<sub>24</sub>N<sub>24</sub> based nanostructures in drug delivery systems.</p>

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Investigating the Adsorption and Electronic Properties of Hydroxyurea on Pristine and Carbon Doped B24N24 Nanocages

  • 期刊论文

  • 发表日期：

    2025年8月12日

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  • Jabir H. Al-Fahemi,
  • Kamal A. Soliman,
  • Salah Eid,
  • Ebtsam K. Alenezy,
  • Ahmed H. Naggar,
  • Karam S. El-Nasser,
  • S. Abdel Aal

摘要

This study explores the stability of pristine and carbon doped B24N24 nanocages (B24CN23 and B23CN24). The electronic properties and adsorption behavior of hydroxyurea were investigated using density functional theory (DFT). Carbon doping was found to influence the formation energy, with the trend B24CN23 > B24N24 > B23CN24, indicating enhanced stability. Adsorption studies with hydroxyurea (HU) revealed strong O⋅⋅⋅B interactions in A configurations, yielding the most stable adsorption energies and favorable thermodynamic parameters. Carbon doped nanocages exhibited enhanced electronic properties, with reduced energy gaps and modified electrostatic potential maps. Among all configurations studied, the most stable adsorption of hydroxyurea (HU) was observed on the B24CN23 nanocage with an adsorption energy of − 15.31 kcal/mol, while the B24N24 and B23CN24 nanocages showed adsorption energies of − 14.57 kcal/mol and − 12.35 kcal/mol, respectively. The band gap of the pristine B24N24 was 6.56 eV, which decreased to 6.27 eV upon HU adsorption, while B24CN23 and B23CN24 exhibited greater reductions to 5.55 eV and 3.49 eV, respectively. The study highlights the potential of B24CN23 nanocages for controlled HU adsorption and release, supported by favorable thermodynamics and electronic reactivity. These findings provide valuable insights for the application of B24N24 based nanostructures in drug delivery systems.