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<p>In the current work, a novel one-dimensional group VA-VA nanotube material is deployed to adsorb the hazardous amine using the density functional theory (DFT) method. Initially, the phonon band spectrum and formation energy are used to confirm the structural stability of the β-SbP-NT. Furthermore, by using projected-density-of-states (PDOS) maps and band structure, the electronic properties of pristine β-SbP NT are examined. The computed band gap value of pristine β-SbP-NT is 1.969&#xa0;eV which confirms the semiconducting nature of the material. Owing to the semiconducting nature of β-SbP-NT, it is being used to detect dimethylamine (DMA) and trimethylamine (TMA). The adsorption of DMA and TMA on β-SbP-NT is studied with adsorption energy, Mulliken charge transfer analysis, and relative band gap variation. Based on the findings, it is clear that β-SbP-NT can be used to sense the DMA and TMA in the air environment.</p>

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Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective

  • 期刊论文

  • 发表日期：

    2025年1月3日

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  • M. Vijay Balaji,
  • R. Chandiramouli,
  • V. Nagarajan

摘要

In the current work, a novel one-dimensional group VA-VA nanotube material is deployed to adsorb the hazardous amine using the density functional theory (DFT) method. Initially, the phonon band spectrum and formation energy are used to confirm the structural stability of the β-SbP-NT. Furthermore, by using projected-density-of-states (PDOS) maps and band structure, the electronic properties of pristine β-SbP NT are examined. The computed band gap value of pristine β-SbP-NT is 1.969 eV which confirms the semiconducting nature of the material. Owing to the semiconducting nature of β-SbP-NT, it is being used to detect dimethylamine (DMA) and trimethylamine (TMA). The adsorption of DMA and TMA on β-SbP-NT is studied with adsorption energy, Mulliken charge transfer analysis, and relative band gap variation. Based on the findings, it is clear that β-SbP-NT can be used to sense the DMA and TMA in the air environment.