Saadh, M. J.Abdulraheem, M. N.Ahmed, H. H.Mohammed, S. J.Alwan, M.Ali, A. Y.Karimov, D. A.2025-03-172025-03-1720242210-271X1872-7999https://doi.org/10.1016/j.comptc.2023.114421https://hdl.handle.net/20.500.13099/2210By various importance of paracetamol (PMOL) drug adsorption from environmental issues to drug overdose abasement, the current work was done to recognize the capability of an iron-encapsulated boron carbide (FBC) nanocage for working as a suitable adsorbent. Density functional theory (DFT) calculations were performed to stabilize the structures for being analyzed regarding the structural and electronic features. Accordingly, the results indicated a higher strength of formation for the PMOL@FBC complex in comparison with the PMOL@BC complex. Additionally, the variations of molecular orbital features indicated a higher sensitivity of detection of PMOL substance by the assistance of FBC nanocage. As a final remark, this claim the iron-encapsulation yielded an enhanced boron carbide nanocage for better adsorbing the paracetamol drug was affirmed by both of structural and electronic analyses revealing the importance of iron-encapsulation for approaching a better result of PMOL drug adsorption by the assistance of FBC nanocage.eninfo:eu-repo/semantics/openAccessBoron carbideDrug detectionMolecular adsorptionNanocageParacetamolArticle10.1016/j.comptc.2023.1144211231Q3WOS:0011597161000012-s2.0-85179108399Q2