Quantum Mechanical Study of Physisorption of Nucleobases on Carbon Materials: Graphene versus Carbon Nanotubes

Abstract

Quantum chemical calculations reveal that the binding energy of the carbon nanotube (CNT) and DNA/RNA nucleobase complexes is controlled by the curvature of the carbon nanotube. Graphene not only has higher affinity but also appears to be best suited to differentiate various nucleobases compared with carbon nanotubes. The dispersion-corrected DFT and M06-2X functionals are in excellent agreement with the experimental observations. Interestingly, nucleus-independent chemical shift (NICS) calculations indicate substantial enhancement of aromaticity for all nucleobases upon binding to graphene and CNT.