Nano Structure Study on the First Series Transition Cations Inside B₁₆N₁₆-Nanotube in Point of Electromagnetic Interaction

Abstract

The effect of electromagnetic interaction of transition cations inside the B₁₆N₁₆ nanotube has been investigated with theoretical methods. First, calculations have been conducted to systemically investigate the stability and magnetic properties of d orbitals transitional-metal cations through doped in the B₁₆N₁₆ nanotube. After calculating the total energy and band gap of energy in the nanotubes B₁₆N₁₆(X²⁺) (X = from Sc to Zn), we have plotted graphs of total energy and band gap changes in terms of the atomic number. Then, we calculated the potential difference between the central cations with atoms of nitrogen and boron nanotube body. We plotted as a graph the potential difference in terms of quantities such as dipole moment and quadrupole moment and the atomic number and the total energy and the gap of energy. Also, we have studied orbital splitting and Jahn-Teller distortions in nanotube field for d-orbitals of metal transition cations.

Keywords:

• Electrical potential
• gap of energy
• transition
• cations
• boron nitride nanotubes

Notes

Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/lfnn.