Theoretical Study of Boron Nitride Nanotubes with Armchair Forms

Abstract

To investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties(NMR) and shielding parameters between nanotubes, after optimizing the structure of nanotubes with a formula BxNx (x = 2,3,4,5) with hybrid density functional theory (B3LYP) using the EPR-II basis set. We also performed natural bond orbital (NBO) analysis, which revealed some important atomic and structural features. Besides structural characteristics, the lowest unoccupied molecular orbital and the highest occupied molecular orbital for the lowest energy were calculated to examine the structural stability of the nanotubes. In NBO calculation, graphs of number occupied orbital p of atoms B and N were plotted versus the coefficients linear combinations.

Keywords:

• Nanotube
• boron nitride
• Density Functional Theory
• Natural Bond Orbital
• highest occupied molecular orbital
• lowest unoccupied molecular orbital