Covalent modification of single-walled boron nitride nanotube (BNNT) with amino acids: Ab initio method

Abstract

Based on the First principles density functional theory (DFT), a pristine single-walledBoron Nitride nanotube (BNNT) is chosen and functionalized with amino acids (glutamine,glycine and serine)of increased concentrations. The structures were perturbed randomly to obtain the minimum value of the total energy difference and binding energy to predict their stability. Our results, predict that the energy bandgap for (5, 5) BNNT is found to be 4.46 eV, which shows a wide bandgap semiconducting behavior. The chemical potential of the pristine system is found to be -3.81 eV. Chemical potential analysis indicates a red shift in the functionalized nanotubes. Upon chemical modification, the increase in partial charges ≥ 0.4 e and p character ≥ 70% shows a stable covalent interaction and an increase in the ionicity of BN bonds. The presence of amino acids tunes the polarity of nanotubes to be used as possible nanocarriers in drug delivery applications.