Computational evaluation of aluminum and zinc doped C20 fullerenes as advanced sensors for the detection of the narcotic dimethyltryptamine
Scientific Reports – March 09, 2026
Source: OpenAlex
Summary
Aluminum-doped C<sub>20</sub> fullerenes (AlC<sub>19</sub>) demonstrate exceptional potential for detecting the potent psychedelic N, N-Dimethyltryptamine (N, N-DMT), with an impressive adsorption energy of -49.57 kcal/mol. In contrast, zinc-doped fullerenes (ZnC<sub>19</sub>) experience a notable conductivity drop and a significant redshift in absorption wavelength from 455 nm to 523 nm, indicating a recovery time of approximately 37,000 seconds. These findings highlight AlC<sub>19</sub>'s effectiveness in capture applications and ZnC<sub>19</sub>'s capabilities for real-time electrochemical sensing.
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.