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<p>This study provides a comprehensive quantum-level understanding of Lapachol adsorption on graphene-based nanocarriers, highlighting the interplay between structural stability and electronic modulation. The calculated adsorption energies, ranging from −&#xa0;0.401 to −&#xa0;0.902&#xa0;eV, confirm spontaneous and energetically favorable interactions within the physisorption regime. Among the studied systems, GH + GH and GH+GBNSiH exhibit relatively stronger adsorption behavior, reflecting the influence of surface modification on interaction strength. The electronic analysis shows a consistent reduction in the HOMO-LUMO energy gap (from 3.36 to 1.79&#xa0;eV) accompanied by a downward shift in the Chemical potential (down to −&#xa0;5.45&#xa0;eV) and an increase in the Ionization potential (up to 5.45&#xa0;eV), indicating significant charge redistribution and enhanced electronic coupling. These findings are strongly supported by DOS/PDOS results, which reveal the emergence of new electronic states near the Chemical potential due to orbital hybridization, particularly involving oxygen atoms from Lapachol. QTAIM analysis further demonstrates that the interactions are dominated by π–π stacking, hydrogen bonding, and partially covalent contributions (ρ ≈ 0.27–0.41 e Å<sup>−3</sup>, H(r) &lt; 0), while ELF results confirm partial electron localization at the interface without disrupting the intrinsic delocalized π-network of graphene. Notably, functionalized and doped systems, especially GH+GOOH and GH+GBNSiH, exhibit superior performance due to enhanced active sites and stronger electronic interactions. These systems combine optimal adsorption strength, electronic responsiveness, and structural stability. Overall, the results demonstrate that graphene-based nanocarriers can be precisely tuned at the electronic level to achieve efficient drug-carrier interaction.</p>

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Electronic modulation and controlled adsorption in graphene nanocarriers: a DFT insight into efficient lapachol delivery

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Enas Riyadh Wdaah,
  • Faeq A. AL-Temimei,
  • Nuha Wazzan

摘要

This study provides a comprehensive quantum-level understanding of Lapachol adsorption on graphene-based nanocarriers, highlighting the interplay between structural stability and electronic modulation. The calculated adsorption energies, ranging from − 0.401 to − 0.902 eV, confirm spontaneous and energetically favorable interactions within the physisorption regime. Among the studied systems, GH + GH and GH+GBNSiH exhibit relatively stronger adsorption behavior, reflecting the influence of surface modification on interaction strength. The electronic analysis shows a consistent reduction in the HOMO-LUMO energy gap (from 3.36 to 1.79 eV) accompanied by a downward shift in the Chemical potential (down to − 5.45 eV) and an increase in the Ionization potential (up to 5.45 eV), indicating significant charge redistribution and enhanced electronic coupling. These findings are strongly supported by DOS/PDOS results, which reveal the emergence of new electronic states near the Chemical potential due to orbital hybridization, particularly involving oxygen atoms from Lapachol. QTAIM analysis further demonstrates that the interactions are dominated by π–π stacking, hydrogen bonding, and partially covalent contributions (ρ ≈ 0.27–0.41 e Å−3, H(r) < 0), while ELF results confirm partial electron localization at the interface without disrupting the intrinsic delocalized π-network of graphene. Notably, functionalized and doped systems, especially GH+GOOH and GH+GBNSiH, exhibit superior performance due to enhanced active sites and stronger electronic interactions. These systems combine optimal adsorption strength, electronic responsiveness, and structural stability. Overall, the results demonstrate that graphene-based nanocarriers can be precisely tuned at the electronic level to achieve efficient drug-carrier interaction.