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

Abstract

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 C 20 fullerenes (AlC 19 and ZnC 19 ) 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 AlC 19 exhibits the strongest adsorption energy (-49.57 kcal/mol), making it suitable for N, N-DMT capture and removal. In contrast, ZnC 19 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 ZnC 19 a highly promising candidate for real-time electrochemical and colorimetric sensing of N, N-DMT, while AlC 19 is better suited for adsorption applications.