Interaction of nucleobases with silicon nanowires: A first-principles study

Abstract The interaction between the nucleic acid bases – adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) – and a hydrogen-passivated silicon nanowire (SiNW) is investigated within the framework of density functional theory. The calculated binding energy of the nucleic acid bases with the SiNW shows the order: G > A≈C≈T≈U. This suggests that the interaction strength of a hydrogen passivated SiNW with the nucleic acid bases is nearly the same-G being an exception. The electronic structure of the nucleobase-SiNW complex is used to further characterize the nature of the interaction showing that it is likely electrostatic in nature.