PRISTINE AND GROUP IV DOPED BORON NITRIDE SINGLE-WALL NANOTUBES FOR HYDROGEN STORAGE: A DENSITY FUNCTIONAL THEORY COMPUTATIONAL INVESTIGATION

In this report, a density functional theory (DFT) computational approach was used to investigate the structural and electronic properties of molecular hydrogens adsorbed on single-walled boron nitride nanotubes (BNNTs) with/without doped by group IV elements, such as carbon (C), silicon (Si), germanium (Ge) atom. The twelve hydrogen molecules (H2) were added outer surfaces BNNT frameworks. Geometry optimization calculations performed find local energy minima BNNTs nanostructures with at DFT/B3LYP/6-31G level theory. By employing single-point B3LYP/6-31G* theory, equilibrium geometric structures then utilized results showed that bond lengths B-N are in range of1.44 Å – 1.48 Å. optimized distances from predicted be 3.1 3.2 Moreover, computed HOMO-LUMO energies surface about 2.2 eV 4.3 eV. For map HOMO, electron distribution pristine localized N-tip. While case BNNTs, densities HOMOs focused elements. B-tips possess major contribution LUMO.