Theoretical Study of Physisorption of Nucleobases on Boron Nitride Nanotubes: A New Class of Hybrid Nano-Bio Materials

TL;DR

This study uses first-principles calculations to analyze how nucleobases adsorb onto boron nitride nanotubes, revealing insights into their binding energies and potential for biofunctional sensing applications.

Contribution

It provides a theoretical understanding of nucleobase adsorption on BNNTs, highlighting the role of hybridization and charge transfer in binding strength.

Findings

G has the highest binding energy with BNNTs.

G-BNNT conjugate shows a smaller energy gap, useful for sensing.

Interaction strength is similar for most nucleobases except G.

Abstract

We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles density functional theory calculations. The calculated binding energy shows the order: G>A\approxC\approxT\approxU implying that the interaction strength of the (high-curvature) BNNT with the nucleobases, G being an exception, is nearly the same. A higher binding energy for the G-BNNT conjugate appears to result from a stronger hybridization of the molecular orbitals of G and BNNT, since the charge transfer involved in the physisorption process is insignificant. A smaller energy gap predicted for the G-BNNT conjugate relative to that of the pristine BNNT may be useful in application of this class of biofunctional materials to the design of the next generation sensing devices.