Scholarlink

<p>Boron<b>–</b>carbon<b>–</b>nitride nanocages represent a novel and unexplored class of nanostructures that integrate the features of boron, nitrogen, and carbon-based frameworks, offering unique electronic and optical properties. This study presents a systematic density functional theory (DFT) investigation of the size- and symmetry-dependent electronic features, nonlinear optical (NLO) properties, and hydrogen storage capabilities of different B<sub>n</sub>C<sub>2n</sub>N<sub>n</sub> configurations derived from C<sub>20</sub>, C<sub>24</sub>, C<sub>28</sub>, and C<sub>32</sub> fullerene skeletons. A prominent B–N equatorial band, bridging the upper and lower carbon caps, appears to significantly enhance molecular stability. Symmetry impact was notable, with the highest symmetry nanocage (B<sub>6</sub>C<sub>12</sub>N<sub>6</sub>, <i>C</i><sub><i>6v</i></sub>) exhibiting the most reduced hyperpolarizability due to constrained electronic distribution, while lower symmetry counterparts, such as B<sub>7</sub>C<sub>14</sub>N<sub>7</sub> (<i>C</i><sub><i>1</i></sub>), demonstrated superior NLO performance driven by asymmetric charge polarization. The presence of boron and nitrogen heteroatoms within the cage framework not only improves the electronic stability but also avails several adsorption sites toward H<sub>2</sub> molecules. The most optimal binding sites on each BC<sub>2</sub>N nanocage (ranging from − 4.8 to − 5.6&#xa0;kJ/mol) were correlated with the computed natural bond orbital (NBO) charges and polarizability. These findings shall lead to a rational design of BCN cage-like nanostructured materials that combine heteroatom patterning and motivating future studies with controlled functionalization/metal decoration to maximize storage capacity while preserving strong NLO activity.</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

Structure–Property Relationships in Boron–Carbon–Nitride Nanocages: Heteroatom Patterning and Symmetry Effects on Nonlinear Optical Response and Hydrogen Adsorption

  • 期刊论文

  • 发表日期：

    2026年3月28日

查看全文
  • Nur Allif Fathurrahman,
  • Abdulaziz A. Al-Saadi

摘要

Boron–carbon–nitride nanocages represent a novel and unexplored class of nanostructures that integrate the features of boron, nitrogen, and carbon-based frameworks, offering unique electronic and optical properties. This study presents a systematic density functional theory (DFT) investigation of the size- and symmetry-dependent electronic features, nonlinear optical (NLO) properties, and hydrogen storage capabilities of different BnC2nNn configurations derived from C20, C24, C28, and C32 fullerene skeletons. A prominent B–N equatorial band, bridging the upper and lower carbon caps, appears to significantly enhance molecular stability. Symmetry impact was notable, with the highest symmetry nanocage (B6C12N6, C6v) exhibiting the most reduced hyperpolarizability due to constrained electronic distribution, while lower symmetry counterparts, such as B7C14N7 (C1), demonstrated superior NLO performance driven by asymmetric charge polarization. The presence of boron and nitrogen heteroatoms within the cage framework not only improves the electronic stability but also avails several adsorption sites toward H2 molecules. The most optimal binding sites on each BC2N nanocage (ranging from − 4.8 to − 5.6 kJ/mol) were correlated with the computed natural bond orbital (NBO) charges and polarizability. These findings shall lead to a rational design of BCN cage-like nanostructured materials that combine heteroatom patterning and motivating future studies with controlled functionalization/metal decoration to maximize storage capacity while preserving strong NLO activity.