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

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.