Scholarlink

Abstract <p>We investigated the possibilities of the adsorption of tabun on pure and Si, Ge, and Sn-doped (6,0) carbon nanotubes as prospective gas sensors to prevent risks. Density functional theory at the B3LYP/6-311G(<i>d,p</i>), Wb97XD/6-311G(<i>d,p</i>), and Wb97XD/6-311++G(<i>d,p</i>) levels of the theory was used to do all computations on the nanotubes and complexes. The adsorption energies, DOS, HOMO/LUMO energy gaps, charge transfer, dipole moments, NBO, QTAIM, and second order perturbation energy (E2) were the calculated parameters in this research. The adsorption energies decreased when carbon nanotubes were doped with Si, Ge, and Sn atoms. The calculated adsorption energy of tabun on the pure and Si, Ge, and Sn-carbon nanotubes is about –25.9, –17.7, –17.4, and –15.3 kcal/mol, respectively. It seems that pure and doped CNTs cannot be impressive gas sensors for tabun.</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

Adsorption of Tabun on Pure and Si, Ge, and Sn-Doped (6,0) Carbon Nanotube: A DFT Study

  • 期刊论文

  • 发表日期：

    2025年4月25日

查看全文
  • Seyedeh Maryam Sadati Amiri,
  • Mohammad Reza Zardoost,
  • Majid Moradian

摘要

Abstract

We investigated the possibilities of the adsorption of tabun on pure and Si, Ge, and Sn-doped (6,0) carbon nanotubes as prospective gas sensors to prevent risks. Density functional theory at the B3LYP/6-311G(d,p), Wb97XD/6-311G(d,p), and Wb97XD/6-311++G(d,p) levels of the theory was used to do all computations on the nanotubes and complexes. The adsorption energies, DOS, HOMO/LUMO energy gaps, charge transfer, dipole moments, NBO, QTAIM, and second order perturbation energy (E2) were the calculated parameters in this research. The adsorption energies decreased when carbon nanotubes were doped with Si, Ge, and Sn atoms. The calculated adsorption energy of tabun on the pure and Si, Ge, and Sn-carbon nanotubes is about –25.9, –17.7, –17.4, and –15.3 kcal/mol, respectively. It seems that pure and doped CNTs cannot be impressive gas sensors for tabun.