|
چکیده
|
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/6-31G(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 nan sensor for detecting pyridine derivatives. Linear correlation has been established between adsorption energies of studied complexes with Hammett constant of adsorbed molecules
|