Evaluation of Physical Properties of B16N16 and B16N16-X(X=Cu, Cu+, Cu++)

Abstract

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B₁₆N₁₆was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu⁺, Cu⁺⁺ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment in the B₁₆N₁₆-X(X= Cu, Cu⁺, Cu⁺⁺) systems. Also, to investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties (NMR) and shielding parameters between nanotubes.