Functionalization of BC₃ nanotubes with substituted pyridine: a DFT study

In the present study, surface modification of a BC₃ nanotube (BC₃NT) due to functionalization with substituted pyridine is studied using density functional theory (DFT) at B3LYP/6–31 G(d) computational level. The value of adsorption energy for the most stable structure is obtained −1.18 eV, indicating chemisorption process. Functionalization of BC₃NT with pyridine derivatives, lead to significant changes in HOMO-LUMO energy gap of desired nanotube, that may be used for designing of promising nanosensor for detecting pyridine derivatives. Linear correlation has been established between adsorption energies of studied complexes with Hammett constant of adsorbed molecules. (paper)