Computational evaluation of aluminum and zinc doped C20 fullerenes as advanced sensors for the detection of the narcotic dimethyltryptamine

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.

Study at a glance

Abstract

N, N-Dimethyltryptamine (N, N-DMT) is a potent psychedelic substance whose detection is crucial in medical and forensic contexts. In this study, we computationally evaluate the potential of aluminum- and zinc-doped C20 fullerenes (AlC19 and ZnC19) as advanced sensors for N, N-DMT detection. Using density functional theory (DFT) and time-dependent DFT, along with NBO, NCI, RDG, and ESP analyses, we assess key sensing parameters including adsorption energy, recovery time, electrical conductivity, and UV-vis spectral shifts. Results reveal that AlC19 exhibits the strongest adsorption energy (-49.57 kcal/mol), making it suitable for N, N-DMT capture and removal. In contrast, ZnC19 shows a significant conductivity decrease upon adsorption and a pronounced redshift in absorption wavelength (from 455 nm to 523 nm), along with a practical recovery time (~ 3.70 × 10⁴ s). These features make ZnC19 a highly promising candidate for real-time electrochemical and colorimetric sensing of N, N-DMT, while AlC19 is better suited for adsorption applications.