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<p>The edge carboxylated Boron Nitride Quantum Dots (BNQDs) were investigated using density functional theory (DFT). We consider triangular and hexagonal BNQDs with zigzag and armchair edges to determine their electronic properties and structural stability. The armchair hexagonal (AHEX) QDs exhibit maximum stability and a significant dipole moment. The energy spectrum produced by the edge states of Zigzag-terminated triangles (ZTRI) BNQDs differs from that of other dots: (i) The ZTRI energy gap (E<sub>g</sub>) is larger than that of other QDs, and (ii) The most occupied molecular orbital is concentrated at the edges, in contrast to other clusters. BNQDs are appropriate for nanodevice applications, including sensors, due to their enhanced sensitivity and adjustable bandgap (E<sub>g</sub>) via edge termination and shape modification. Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) research have demonstrated that this interaction is both strong and covalent. Infrared spectra are shown to illustrate the QDs’ stability.</p>

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Structural and electronic features of functionalized boron nitride quantum dots: DFT investigation

  • 期刊论文

  • 发表日期：

    2026年7月24日

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  • H. O. Taha,
  • A. M. El Mahdy,
  • M. A. Ramadan,
  • H. I. Lebda

摘要

The edge carboxylated Boron Nitride Quantum Dots (BNQDs) were investigated using density functional theory (DFT). We consider triangular and hexagonal BNQDs with zigzag and armchair edges to determine their electronic properties and structural stability. The armchair hexagonal (AHEX) QDs exhibit maximum stability and a significant dipole moment. The energy spectrum produced by the edge states of Zigzag-terminated triangles (ZTRI) BNQDs differs from that of other dots: (i) The ZTRI energy gap (Eg) is larger than that of other QDs, and (ii) The most occupied molecular orbital is concentrated at the edges, in contrast to other clusters. BNQDs are appropriate for nanodevice applications, including sensors, due to their enhanced sensitivity and adjustable bandgap (Eg) via edge termination and shape modification. Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) research have demonstrated that this interaction is both strong and covalent. Infrared spectra are shown to illustrate the QDs’ stability.