Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs

► Zigzag (7,0) single-walled carbon nanotube forms stacking complexes with Watson-Crick base pairs. ► Both base pairs (guanine-cytosine and adenine-thymine) form complexes of similar strength with the considered carbon nanotube. ► Basis set superposition error (BSSE) corrected interaction energies and density of states calculations indicated the weak nature of the interaction.