DNA nucleobase interaction with graphene like BC3 nano-sheet based on density functional theory calculations

Abstract We report the interaction of various nucleobases (guanine (G), adenine (A), thymine (T) and cytosine (C)) with a graphene-like BC 3 nanosheet using dispersion corrected B3LYP level of theory. It was found that simultaneous contribution of dispersive forces and covalent bonds provides the stability of the bioconjugated complexes. Adenine has the maximum adsorption energy in both of gas and water phases; and the sequence of the adsorption strength without including the solvation effects decreases in the order A > T > C > G. The inclusion of solvation energy changes the order of binding preference to be A > C > T > G.