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<p>This study develops chemical sensor platforms using Zn- and Al-doped C<sub>60</sub> fullerenes to sense acetone (a significant biomarker for type 2 diabetes and a prevalent environmental pollutant). A comprehensive suite of DFT and QTAIM calculations was carried out to systematically investigate the structural, electronic, and sensing characteristics of the interaction of acetone with a pristine (C<sub>60</sub>) fullerene as well as Al-doped (AlC<sub>59</sub>) and Zn-doped (ZnC<sub>59</sub>) fullerenes. These studies consisted of MEP mapping, frontier orbital (HOMO-LUMO) energy analyses, Natural Bond Orbital (NBO), and Non-Covalent Interaction (NCI) analyses. According to this data, doping does indeed greatly improve sensor performance. In particular, the ZnC59 sensor exhibited remarkable properties: the lowest energy gap of 0.31&#xa0;eV, a high electrical conductance of 7.40 × 10<sup>6</sup> A.m<sup>− 2</sup>, a high charge transfer (ΔNmax = 28.0), and a fast recovery time of 2.51 × 10<sup>− 8</sup> s. The AlC<sub>59</sub> was more efficient for acetone detection with the strongest adsorptive ability (-50.2&#xa0;kcal.mol<sup>− 1</sup>) as an exceptional adsorbent. The ZnC<sub>59</sub> complex exhibited the most advantageous characteristics, including strong but reversible binding to acetone, high sensitivity, and rapid regenerability. The interaction in ZnC<sub>59</sub>@Ac was favorable and of intermediate strength, as determined by QTAIM and NCI analyses. Overall, this research aims to validate Zn-doped C<sub>60</sub> for use in sensitive, reusable electrochemical sensing devices for detecting breath acetone. At the same time, Al-doped C<sub>60</sub> shows promise for environmental acetone adsorption.</p>

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High-performance electrochemical sensors based on doped C60 fullerene for non-invasive diabetes diagnosis and environmental acetone removal: a computational study

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  • 发表日期：

    2025年11月20日

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  • Mohammed Ghazwani,
  • Umme Hani

摘要

This study develops chemical sensor platforms using Zn- and Al-doped C60 fullerenes to sense acetone (a significant biomarker for type 2 diabetes and a prevalent environmental pollutant). A comprehensive suite of DFT and QTAIM calculations was carried out to systematically investigate the structural, electronic, and sensing characteristics of the interaction of acetone with a pristine (C60) fullerene as well as Al-doped (AlC59) and Zn-doped (ZnC59) fullerenes. These studies consisted of MEP mapping, frontier orbital (HOMO-LUMO) energy analyses, Natural Bond Orbital (NBO), and Non-Covalent Interaction (NCI) analyses. According to this data, doping does indeed greatly improve sensor performance. In particular, the ZnC59 sensor exhibited remarkable properties: the lowest energy gap of 0.31 eV, a high electrical conductance of 7.40 × 106 A.m− 2, a high charge transfer (ΔNmax = 28.0), and a fast recovery time of 2.51 × 10− 8 s. The AlC59 was more efficient for acetone detection with the strongest adsorptive ability (-50.2 kcal.mol− 1) as an exceptional adsorbent. The ZnC59 complex exhibited the most advantageous characteristics, including strong but reversible binding to acetone, high sensitivity, and rapid regenerability. The interaction in ZnC59@Ac was favorable and of intermediate strength, as determined by QTAIM and NCI analyses. Overall, this research aims to validate Zn-doped C60 for use in sensitive, reusable electrochemical sensing devices for detecting breath acetone. At the same time, Al-doped C60 shows promise for environmental acetone adsorption.