Quantum Mechanical Study of Nucleic Acid Interaction with Carbon Nanotubes in Interior and at Exterior Positions

In the present study, the interaction of nucleic bases with zig-zag single walled carbon nanotube (SWCNT) of the order (12, 0) is investigated employing the density of functional theory. It is found that among the five nucleic bases, Uracil has the greatest affinity to bind when it is placed in the interior position of SWCNT in comparision to the exterior position. The HOMO-LUMO energy gap of the complex molecular structure has been explored by B3LYP/6-31+G(d, p) method. The present work revealed that the HUMO-LUMO energy gap of the complex molecular structure with B3LYP/6-31G* method are in good agreement with the theoretical studies. Also, B3LYP/6-31+G(d, p) was used to calculate the other important parameters. Our results are expected to serve useful insight to comprehend the binding affinity of the nucleic acid with zig-zag SWCNT.