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<p>The widespread use of carbamazepine (CBZ) as an anticonvulsant poses common side effects, health risks, and significant environmental concerns, necessitating the development of sensitive and efficient detection platforms. While metal oxide nanomaterials are known, the potential of beryllium, magnesium, and calcium oxide nanoclusters (Be<sub>12</sub>O<sub>12</sub>, Mg<sub>12</sub>O<sub>12</sub>, and Ca<sub>12</sub>O<sub>12</sub>) as electrochemical sensors for CBZ remains unexplored. This study presents the first comprehensive density functional theory (DFT) investigation into these nanoclusters for this purpose. Thermodynamic analyses confirmed spontaneous and exothermic adsorption processes across all nanoclusters. While Ca<sub>12</sub>O<sub>12</sub> exhibited the strongest adsorption energy (−49.71&#xa0;kcal&#xa0;mol<sup>−1</sup>), the Be<sub>12</sub>O<sub>12</sub> nanocluster demonstrated superior sensing characteristics. It showed the most significant change in the energy gap (%∆<i>E</i><sub>g</sub> = −42.35%), indicating high sensitivity, coupled with a very short theoretical recovery time of 0.34&#xa0;s. Solvent-phase simulations confirmed the stability of the complexes in aqueous environments, with Be₁₂O₁₂ maintaining a pronounced sensitivity shift (∆<i>E</i><sub>g</sub> = −41.51%). UV–Vis analysis demonstrated that CBZ adsorption induces significant bathochromic shifts in the absorption spectra. The Be<sub>12</sub>O<sub>12</sub> nanocluster exhibited the most pronounced response, with its absorption peak redshifting from 177 to 307&#xa0;nm upon CBZ exposure. This substantial optoelectronic change uncovers its dual functionality for both electrochemical and optical sensing. Electron localization function and molecular electrostatic potential analyses revealed distinct charge transfer mechanisms, with Be<sub>12</sub>O<sub>12</sub> exhibiting an optimal balance between adsorption strength and desorption capability. Furthermore, Be<sub>12</sub>O<sub>12</sub> demonstrates excellent selectivity and consistent performance across a range of CBZ concentrations. This work identifies Be<sub>12</sub>O<sub>12</sub> nanoclusters as a novel, promising candidate for the design of efficient, reusable, and multi-modal sensors for CBZ detection.</p>

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Effect of carbamazepine adsorption on the metal oxide nanoclusters for the design of a high-efficiency electrochemical sensor: a DFT study

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • Qamar Abuhassan,
  • Ahmed Aldulaimi,
  • Omayma Salim Waleed,
  • G. Padma Priya,
  • Supriya S.,
  • Subhashree Ray,
  • Renu Sharma,
  • Saodatkhon Ibragimova,
  • Z. Matniyozo,
  • Doniyor Jumanazarov,
  • Aseel Smerat

摘要

The widespread use of carbamazepine (CBZ) as an anticonvulsant poses common side effects, health risks, and significant environmental concerns, necessitating the development of sensitive and efficient detection platforms. While metal oxide nanomaterials are known, the potential of beryllium, magnesium, and calcium oxide nanoclusters (Be12O12, Mg12O12, and Ca12O12) as electrochemical sensors for CBZ remains unexplored. This study presents the first comprehensive density functional theory (DFT) investigation into these nanoclusters for this purpose. Thermodynamic analyses confirmed spontaneous and exothermic adsorption processes across all nanoclusters. While Ca12O12 exhibited the strongest adsorption energy (−49.71 kcal mol−1), the Be12O12 nanocluster demonstrated superior sensing characteristics. It showed the most significant change in the energy gap (%∆Eg = −42.35%), indicating high sensitivity, coupled with a very short theoretical recovery time of 0.34 s. Solvent-phase simulations confirmed the stability of the complexes in aqueous environments, with Be₁₂O₁₂ maintaining a pronounced sensitivity shift (∆Eg = −41.51%). UV–Vis analysis demonstrated that CBZ adsorption induces significant bathochromic shifts in the absorption spectra. The Be12O12 nanocluster exhibited the most pronounced response, with its absorption peak redshifting from 177 to 307 nm upon CBZ exposure. This substantial optoelectronic change uncovers its dual functionality for both electrochemical and optical sensing. Electron localization function and molecular electrostatic potential analyses revealed distinct charge transfer mechanisms, with Be12O12 exhibiting an optimal balance between adsorption strength and desorption capability. Furthermore, Be12O12 demonstrates excellent selectivity and consistent performance across a range of CBZ concentrations. This work identifies Be12O12 nanoclusters as a novel, promising candidate for the design of efficient, reusable, and multi-modal sensors for CBZ detection.