# 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.

## Key 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.