Physisorption of DNA nucleobases on h-BN and graphene: vdW-corrected DFT calculations

Abstract

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW) energy-corrected density-functional theory (DFT) calculations. Intriguingly, despite the very different electronic properties of BN sheet and graphene, we find rather similar binding energies for the various nucleobase molecules when adsorbed on the two types of sheets. The calculated binding energies of the four nucleobases using the local, semilocal, and DFT+vdW schemes are in the range of 0.54 $\sim$ 0.75 eV, 0.06 $\sim$ 0.15 eV, and 0.93 $\sim$ 1.18 eV, respectively. In particular, the DFT+vdW scheme predicts not only a binding energy predominantly determined by vdW interactions between the base molecules and their substrates decreasing in the order of G$>$A$>$T$>$C, but also a very weak hybridization between the molecular levels of the nucleobases and the $\pi$-states of the BN sheet or graphene. This physisorption of G, A, T, and C on the BN sheet (graphene) induces a small interfacial dipole, giving rise to an energy shift in the work function by 0.11 (0.22), 0.09 (0.15), $-$0.05 (0.01), and 0.06 (0.13) eV, respectively.

14 pages, 4 figures

References in corpus (3)

• Control of graphene's properties by reversible hydrogenation
• Physisorption of Nucleobases on Graphene
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene

Cited by in corpus (4)

• Silicene as a new ultrafast DNA sequencing device
• Interface of graphene nanopore and hexagonal boron nitride as a sensing device
• Identification of DNA Bases Using Nanopores Created in Finite-Size Nanoribbons from Graphene, Phosphorene, and Silicene
• Binding Group of Oligonucleotides on TiO 2 Surfaces: Phosphate Anions or Nucleobases?