Computational evaluation of aluminum and zinc doped C20 fullerenes as advanced sensors for the detection of the narcotic dimethyltryptamine
Scientific Reports March 9, 2026 Saad M. Alshahrani
Computational modeling shows that a zinc-doped fullerene (ZnC19) is a promising candidate for real-time electrochemical and colorimetric sensing of the psychedelic compound N,N-dimethyltryptamine (N,N-DMT). When N,N-DMT adsorbs onto ZnC19, the material's electrical conductivity decreases significantly and its absorption wavelength shifts from 455 nm to 523 nm, with a practical recovery time of about 3.70 × 10⁴ seconds. In contrast, an aluminum-doped fullerene (AlC19) exhibits stronger adsorption energy (-49.57 kcal/mol), making it better suited for capturing and removing N,N-DMT rather than sensing. These findings, based on density functional theory calculations, suggest that doped fullerenes could be tailored for either detection or removal of this substance in medical or forensic settings.