Computational evaluation of aluminum and zinc doped C20 fullerenes as advanced sensors for the detection of the narcotic dimethyltryptamine
Scientific Reports March 9, 2026 DOI: 10.1038/s41598-026-41537-9 (opens in new tab)
Study at a glance
AI-extracted from the abstract| Characteristics | Computational study Peer reviewed |
|---|---|
| Topics | 5-MeO-DMT DMT |
| Keywords | Adsorption Fullerene Absorption acoustics Density functional theory Electrochemistry Doping Absorption spectroscopy Zinc Chemical engineering Nanotechnology Conductivity |
| Key points | ZnC19 shows a significant conductivity decrease and a redshift in absorption wavelength upon N,N-DMT adsorption, making it a promising candidate for real-time sensing, while AlC19 exhibits stronger adsorption energy suitable for capture and removal. |
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.