Abstract
Author(s): Dharmveer Singh, Asheesh Kumar, Devesh Kumar
In the present study, the interaction of Aromatic amino acids with zig-zag Single Walled Carbon Nanotube CNT(12,0) is investigated using density of functional theory. It is found that among the four aromatic amino acid such as histidine, phenylalanine, tyrosine, tryptophan considered for the study, tryptophan has the strongest binding energy in the interior position of SWCNT than in the exterior position. The HOMO-LUMO energy gap of the complex molecular structure has been explored by B3LYP/6-31G* method before and after interaction. This work revealed that the HUMO-LUMO energy gap of the complex molecular structure with B3LYP/6-31G* method are in good agreement with the other theoretical studies. Our results are expected to serve useful insight to comprehend the binding affinity of the aromatic amino acid with zig zag CNT
