Computational study on B, N, and Si-doped C60 nanocages for acetone detection in heart failure diagnosis and environmental remediation

Abstract

Abstract Acetone is a volatile organic compound that acts both as an environmental pollutant and as a biomarker for metabolic disorders such as heart failure. Therefore, early and sensitive detection of acetone is of great importance for environmental monitoring and medical diagnosis. Recent advances in carbon-based nanomaterials, especially C60 fullerene, have shown promise in the development of highly sensitive and selective sensors. Building on this background, the present study aimed to design and theoretically evaluate a pristine C60-based sensor and its doping forms with B, N, Si for acetone detection using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). Key parameters including adsorption energy (Eads), recovery time (τ), electrical conductivity (σ), HOMO–LUMO gap (HLG), and dipole moment (μ) were computationally studied. The results show that SiC59 acts as a highly sensitive sensor, exhibiting a strong adsorption energy of − 137.17 kJ mol −1 , a reduced HLG of 0.74 eV, a high dipole moment of 19.55 D, and a fast recovery time of 1.50 × 10–10 s. In contrast, BC59 exhibits exceptional adsorption capacity (Eads = − 109.28 kJ mol −1 ), making it ideal for acetone adsorption and environmental remediation. The superior performance of SiC59 and BC59 holds promise for efficient acetone detection and removal, supported by strong quantum mechanical insights.