Electronic properties and reactivity trend for defect functionalization of single-walled carbon nanotube with B, Al, Ga atoms

•B doped SWCNT with the lowest bond gap, the largest ionization energy is the softer and the most reactive doped system.•Kinetic stability and chemical reactivity of systems were predicted by DFT based descriptors.•B, Al and Ga atoms can introduce acceptor states in the gap due to the absence of an electron than C in SWCNTs.

Single-walled carbon nanotubes as the best available one-dimensional nanostructures with extraordinary structural, mechanical, and electronic properties show strong application potentials in electronics that are close to technical realization. The conductivity of metallic nanotubes is significantly influenced by the amount of defects and dopants.Side-wall chemical modification scheme of metallic armchair single-walled carbon nanotubes with B, Al and Ga elements as the defect-electron element provide us an important impetus to investigate the structural geometry and chemical reactivity trend of doped-nanotubes that to our knowledge it has not been studied yet. Density functional theory calculations have been performed to predict the doped characteristics of carbon nanotubes. It was found that for (5,5) armchair single-walled carbon nanotube, the parallel C-vacancy is more energetic favorable site for doping. The geometrical, topological and the density functional theory based reactivity descriptors of B, Al and Ga doped single-walled carbon nanotube have been discussed. The adsorption energies, equilibrium distances, energy gaps, atoms in molecules, natural bond orbital and potential energy surface were also studied. It can be seen that the titled doped metals would change the geometrical and topological parameters of SWCNT that will affect the electronic properties. Results show B doped SWCNT with the lowest bond gap, the largest ionization energy and electronegativity is the softer and the most reactive doped system.