Abstract
The influence of ions on the structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes has theoretically been investigated by inserting cations and anions into the center of the nanotube. The natural bond orbital analysis and the Bader’s quantum theory of atoms in molecules were also used to elucidate the characteristics of these complexes. The variations of geometrical parameters, complexation energy, HOMO–LUMO gap, isodensity surfaces of the HOMO and LUMO, radial buckling, electrophilicity index, electronic chemical potential, chemical hardness and softness have been calculated in the presence of ions.
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