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<p>In this study, density functional theory (DFT) was employed to investigate intermolecular interactions between the 2-thiouracil (2TU) drug and several boron nitride nanosheets, namely pristine, Si-doped, and Ge-doped BNNSs, referred to as BNNS, BSiNNS, and BGeNNS, respectively. Full geometry optimizations and adsorption energies were calculated using the 6-31G(d,p) basis set and the B3LYP-D3 functional. The doped boron nitride nanosheets exhibited stronger binding to the adsorbate than the pristine sheet, leading to a larger adsorption-induced energy gain. This difference arises because 2TU interacts with pristine BNNS mainly through weak van der Waals forces, whereas it appears to interact more strongly with the doped variants. In general, introducing impurities can enhance the selectivity and reactivity of the nanosheets toward 2TU. Various wavefunction analyses, including atoms in molecules (AIM) and natural bond orbital (NBO) analyses, were used to characterize the intermolecular interactions. The doped structures showed the strongest affinity for 2TU compared with the pristine sheet, suggesting their greater potential for designing 2TU-based sensor materials.</p>

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Adsorption of 2-thiouracil drug onto the exterior surface of boron nitride nanosheet and its doped derivatives: insight from DFT calculation

  • 期刊论文

  • 发表日期：

    2026年7月23日

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  • Esmail Vessally,
  • Azadeh Khanmohammadi,
  • Somayeh Soleimani-Amiri,
  • Shahad Mohammed Dhiaa Younis,
  • Ayat Hussein Adhab,
  • Usama Kadem Radi,
  • Nasr Saadoun Abd

摘要

In this study, density functional theory (DFT) was employed to investigate intermolecular interactions between the 2-thiouracil (2TU) drug and several boron nitride nanosheets, namely pristine, Si-doped, and Ge-doped BNNSs, referred to as BNNS, BSiNNS, and BGeNNS, respectively. Full geometry optimizations and adsorption energies were calculated using the 6-31G(d,p) basis set and the B3LYP-D3 functional. The doped boron nitride nanosheets exhibited stronger binding to the adsorbate than the pristine sheet, leading to a larger adsorption-induced energy gain. This difference arises because 2TU interacts with pristine BNNS mainly through weak van der Waals forces, whereas it appears to interact more strongly with the doped variants. In general, introducing impurities can enhance the selectivity and reactivity of the nanosheets toward 2TU. Various wavefunction analyses, including atoms in molecules (AIM) and natural bond orbital (NBO) analyses, were used to characterize the intermolecular interactions. The doped structures showed the strongest affinity for 2TU compared with the pristine sheet, suggesting their greater potential for designing 2TU-based sensor materials.