Materials Science and Engineering Commons^™

Physisorption Of Nucleobases On Graphene: Density-Functional Calculations, Gowtham S, Ralph H. Scheicher, Rajeev Ahuja, Ravindra Pandey, Shashi P. Karna

Data Science Publications

We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density-functional theory framework, with additional calculations utilizing Hartree-Fock plus second-order Møller-Plesset perturbation theory. The calculated binding energy of the nucleobases shows the following hierarchy: G>A≈T≈C>U, with the equilibrium configuration being rather similar for all five of them. Our results clearly demonstrate that the nucleobases exhibit significantly different interaction strengths when physisorbed on graphene. The stabilizing factor in the interaction between the base molecule and graphene sheet is …