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<p>A density functional theory (DFT) study at the B3LYP/6-311 + G(d, p) level was conducted to investigate the adsorption of trihaloamines (NF<sub>3</sub>, NCl<sub>3</sub>, NBr<sub>3</sub>, NI<sub>3</sub>) and sulfur hexafluoride (SF<sub>6</sub>) on an Al<sub>12</sub>N<sub>12</sub> nanocage. Geometry optimization confirmed stable adsorption, while electronic structure analyses revealed band gap modulation and charge transfer through frontier molecular orbital (FMO), density of states (DOS), natural bond orbital (NBO), charge decomposition (CD), and electron density difference (EDD) analyses. Noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) results indicated van der Waals interactions between the nanocage and analytes, and molecular electrostatic potential (MEP) mapping identified favorable binding sites. UV–visible analysis showed variations in optical properties upon complexation, while recovery time calculations suggested reusability of the sensor. Overall, the findings highlight the selective adsorption and sensing potential of Al<sub>12</sub>N<sub>12</sub> nanocage toward NF<sub>3</sub>, NCl<sub>3</sub>, NBr<sub>3</sub>, NI<sub>3</sub>, and SF<sub>6</sub>.</p> Graphical Abstract <p></p>

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DFT insights into the adsorption of trihaloamines and sulfur hexafluoride on an Al12N12 nanocage: electronic and noncovalent interaction analyses

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Arshad Iqbal,
  • Riaz Hussain,
  • Sadia Rani,
  • Muhammad Durair Sajjad Haider,
  • Samina Aslam,
  • Ajaz Hussain,
  • Jabir Hussain,
  • Khurshid Ayub,
  • Saleh S. Alarfaji

摘要

A density functional theory (DFT) study at the B3LYP/6-311 + G(d, p) level was conducted to investigate the adsorption of trihaloamines (NF3, NCl3, NBr3, NI3) and sulfur hexafluoride (SF6) on an Al12N12 nanocage. Geometry optimization confirmed stable adsorption, while electronic structure analyses revealed band gap modulation and charge transfer through frontier molecular orbital (FMO), density of states (DOS), natural bond orbital (NBO), charge decomposition (CD), and electron density difference (EDD) analyses. Noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) results indicated van der Waals interactions between the nanocage and analytes, and molecular electrostatic potential (MEP) mapping identified favorable binding sites. UV–visible analysis showed variations in optical properties upon complexation, while recovery time calculations suggested reusability of the sensor. Overall, the findings highlight the selective adsorption and sensing potential of Al12N12 nanocage toward NF3, NCl3, NBr3, NI3, and SF6.

Graphical Abstract