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<p>The adsorption behavior of the toxic molecules OCN<sup>−</sup> and CN<sup>−</sup> onto Si<sub>12</sub>C<sub>12</sub> fullerene-like cages was performed using density functional theory (DFT) calculations with the B3LYP and PBE functionals and a 6-311 + G** basis set, in both vacuum and aqueous phases (PCM model). Strong adsorption of OCN⁻ (nitrogen head) and CN⁻ (carbon head) to the cage surface results from covalent bonding and significant charge transfer from the fullerene-like cage to the anions in both phases. These adsorption processes, involving OCN<sup>−</sup> via its nitrogen head and CN<sup>−</sup> via its carbon head, were both spontaneous and exothermic, as indicated by the calculated adsorption energies and thermodynamic parameters. MD simulations show rapid OCN⁻ covalent bonding to the Si₁₂C₁₂ cage, followed by equilibration within 5 ps. The OCN⁻ exhibits higher mobility than the cage, as indicated by MSD analysis. This dynamic interaction, revealed by g(r) and MSD data, suggests a surface adsorption process. The impacts of OCN<sup>−</sup> and CN<sup>−</sup> interaction with the fullerene-like cage surface were assessed using infrared (IR) absorption spectroscopy. The photoelectron spectrum of OCN<sup>−</sup> and CN<sup>−</sup> adsorption suggests interactions between the fullerene-like cage and these molecules, emphasizing the involvement of strongly bonded electrons in facilitating these interactions. Significantly, during the adsorption process, there was a notable orbital hybridization between anions and fullerenes, as evidenced by the calculated total density of states (TDOS). DFT calculations show that Si<sub>12</sub>C<sub>12</sub> fullerene-like cage exhibits strong binding energies for OCN⁻ and CN⁻, suggesting its potential for highly efficient removal in environmental samples.</p>

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Investigating the electronic structure and adsorption of OCN− and CN− on Si12C12 Fullerene-like cages using DFT and MD simulations

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月5日

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  • Abdulrahman Sumayli,
  • Saad M. Alshahrani

摘要

The adsorption behavior of the toxic molecules OCN− and CN− onto Si12C12 fullerene-like cages was performed using density functional theory (DFT) calculations with the B3LYP and PBE functionals and a 6-311 + G** basis set, in both vacuum and aqueous phases (PCM model). Strong adsorption of OCN⁻ (nitrogen head) and CN⁻ (carbon head) to the cage surface results from covalent bonding and significant charge transfer from the fullerene-like cage to the anions in both phases. These adsorption processes, involving OCN− via its nitrogen head and CN− via its carbon head, were both spontaneous and exothermic, as indicated by the calculated adsorption energies and thermodynamic parameters. MD simulations show rapid OCN⁻ covalent bonding to the Si₁₂C₁₂ cage, followed by equilibration within 5 ps. The OCN⁻ exhibits higher mobility than the cage, as indicated by MSD analysis. This dynamic interaction, revealed by g(r) and MSD data, suggests a surface adsorption process. The impacts of OCN− and CN− interaction with the fullerene-like cage surface were assessed using infrared (IR) absorption spectroscopy. The photoelectron spectrum of OCN− and CN− adsorption suggests interactions between the fullerene-like cage and these molecules, emphasizing the involvement of strongly bonded electrons in facilitating these interactions. Significantly, during the adsorption process, there was a notable orbital hybridization between anions and fullerenes, as evidenced by the calculated total density of states (TDOS). DFT calculations show that Si12C12 fullerene-like cage exhibits strong binding energies for OCN⁻ and CN⁻, suggesting its potential for highly efficient removal in environmental samples.