Investigation of quantum mechanical properties of some armchair carbon and boron nitride nanotubes for making magnesium ion batteries: A computational study

Document Type : Research Article


1 Department of Chemistry, Faculty of Science, university of Zabol, Zabol, Iran

2 Department of chemistry, Faculty of Science, university of Zabol, Zabol, Iran


Rechargeable magnesium ion batteries are useful for storing electrical energy because the abundance and density of energy for magnesium is higher than that of lithium. In this research, using quantum mechanical calculations, the initial structure of armchair (4, 4), (5, 5), and (6, 6) single-walled carbon nanotubes using the M06-2X method and the base set 6-31g (d, p) is optimized by Gaussian 09 software package. Then, the interaction of magnesium ions with these structures was studied to evaluate their ability as anode electrode building material to make magnesium batteries. The results show that the complexes created from these structures have good binding energies and the larger the outer diameter of the nanotubes, the more desirable the binding energy. In fact, the energy gap of these nanotubes decreases with increasing diameter of the nanotubes and affects their binding strength to the magnesium ion. On the other hand, the boron nitride nanotubes corresponding to the carbon type were optimized by a similar method and the interactions of magnesium ions with these structures were investigated. Results show that boron nitride nanotubes with smaller outer diameters form complexes with larger binding energies with Mg ion. On the whole, both of these nanotubes are good choices for making anode material in magnesium ion batteries. Finally, increase of binding energies of their complexes with Mg ion is followed with increase of batteries’ voltage.


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