In silico investigation on sensing of tyramine by boron and silicon doped C₆₀ fullerenes.

ABSTRACT: The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of - 1.486, - 30.889, and - 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be - 0.991, - 6.999, and - 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap

SUBMITTER: Pattanaik S 

PROVIDER: S-EPMC10721924 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature