Abstract Given the psychoactive effects of dimethyltryptamine (DMT), classified as a Schedule I drug, developing diagnostic methods is essential. In this computational study, we investigate the adsorption and sensing behavior of DMT on pristine C 20 fullerene and its beryllium (Be), magnesium (Mg), and calcium (Ca) doped derivatives using density functional theory (DFT), time-dependent DFT...
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,...